C20H21NO4 1-PyrrolidineCarBoxylic Acid, 4-hîdroxy-2- (HydroxyMethyl) --, 9H- Fluoren-9-Ylmethyl Ester, (2s, 4r) - (9CI, ACI)
| Taybetmendiyên fîzîkî yên sereke | Giranî | Rewş |
| Giraniya molekul | 339.39 | - |
| Point Point (texmîn kirin) | 549.8 ± 40.0 ° C | Pressapkirin: 760 Torr |
| Dendik (texmîn kirin) | 1.318 ± 0.06 G / cm3 | Temp: 20 ° C; Pressapkirin: 760 Torr |
| PKA (texmîn kirin) | 14.53 ± 0.40 | Temana herî acid: 25 ° C |
Smiles Canonical O = C (ok1c = 2c = cc = CC2C = 3C = CC = CC31) N4CC (O) CC4CO
Isomeric smiles c (oc (= o) n1 [c @ h] (co) c [c @@ h] (o) c1) c2c = 3C (c = 4c2 = cc = cc4) = cc = cc3
Inchi
Inchi = 1s / c20h21no4 / c22-11-13-9-14 (13) 20 (24) 20 (25) 20 (24) 19-1-5-15-17-1-6-2-4-8-18 (16) 19 / H1-8,13-14,19,22-23h, 9-12
H2 / T13-, 14 + / M0 / S1
Keyeya Inchi
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3 navên din ên ji bo vê madeyê
1-PyrrolidineCarBoxylic Acid, 4-hîdroksî-2- (hîdroksxymethyl) -, 9h-fluoren-9-ylmethyl Ester, (2s-trans) - (ZCI); 9h-fluoren-9-ylmethyl (2s, 4r) -4-hîdroksy-2- (hîdroksmetethyl) -1-pirrolidinecarboxylate (ACI); (3R, 5s) -n-fmoc-3-hîdroksypyrolidine-5-methanol
| Taybetmendiyên berdest |
| Bedirî |
| Şîmyakî |
| Dendetî |
| Lipinski |
| Struktura têkildar |
| Thermal |
Bedirî
| Mal | Giranî | Rewş | Kanî |
| Faktora BioconCentration | 49.6 | PH 1; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 49.6 | PH 2; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 49.6 | PH 3; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 49.6 | PH 4; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 49.6 | PH 5; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 49.6 | PH 6; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 49.6 | PH 7; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 49.6 | PH 8; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 49.6 | PH 9; Temp: 25 ° C | (1) ACD |
| Faktora BioconCentration | 49.6 | PH 10; Temp: 25 ° C | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Şîmyakî
| Mal | Giranî | Rewş | Kanî |
| Koc | 569 | PH 1; Temp: 25 ° C | (1) ACD |
| Koc | 569 | PH 2; Temp: 25 ° C | (1) ACD |
| Koc | 569 | PH 3; Temp: 25 ° C | (1) ACD |
| Koc | 569 | PH 4; Temp: 25 ° C | (1) ACD |
| Koc | 569 | PH 5; Temp: 25 ° C | (1) ACD |
| Koc | 569 | PH 6; Temp: 25 ° C | (1) ACD |
| Koc | 569 | PH 7; Temp: 25 ° C | (1) ACD |
| Koc | 569 | PH 8; Temp: 25 ° C | (1) ACD |
| Koc | 569 | PH 9; Temp: 25 ° C | (1) ACD |
| Koc | 569 | PH 10; Temp: 25 ° C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| logd | 2.53 | PH 1; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | PH 2; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | PH 3; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | PH 4; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | PH 5; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | PH 6; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | PH 7; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | PH 8; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | PH 9; Temp: 25 ° C | (1) ACD |
| logd | 2.53 | PH 10; Temp: 25 ° C | (1) ACD |
| logp | 2.534 ± 0.636 | Temp: 25 ° C | (1) ACD |
| Solubilityê dorpêçkirî ya girseyî | 0.078 G / L | Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 1; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 2; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 3; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 4; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 5; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 6; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 7; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 8; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 9; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | PH 10; Temp: 25 ° C | (1) ACD |
| Solubility girseyî | 0.078 G / L | Wateriyayê Unbuffered PH 7.00; Temp: 25 ° C | (1) ACD |
| Solubility ya hundurîn a molar | 2.3 x 10-4 mol / l | Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | PH 1; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | PH 2; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | PH 3; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | PH 4; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | PH 5; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | PH 6; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | PH 7; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | PH 8; Temp: 25 ° C | (1) ACD |
| Mal | Giranî | Rewş | Kanî |
| Solubility molar | 2.3 x 10-4 mol / l | PH 9; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | PH 10; Temp: 25 ° C | (1) ACD |
| Solubility molar | 2.3 x 10-4 mol / l | Wateriyayê Unbuffered PH 7.00; Temp: 25 ° C | (1) ACD |
| Giraniya molekul | 339.39 | ||
| pka | 14.53 ± 0.40 | Temana herî acid: 25 ° C | (1) ACD |
| pka | -3.10 ± 0.60 | Temana herî bingehîn: 25 ° C | (1) ACD |
| Zexta vapor | 6.35 x 10-13 Torr | Temp: 25 ° C | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Dendetî
| Mal | Giranî | Rewş | Kanî |
| Dendetî | 1.318 ± 0.06 G / cm3 | Temp: 20 ° C; Pressapkirin: 760 Torr | (1) ACD |
| Molar Volume | 257.3 ± 3.0 cm3 / mol | Temp: 20 ° C; Pressapkirin: 760 Torr | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Lipinski
| Mal | Giranî | Rewş | Kanî |
| Bonds rotatable ya azad | 6 | (1) ACD | |
| H qebûlkar | 5 | (1) ACD | |
| H Donors | 2 | (1) ACD | |
| H Donor / Qedexe | 7 | (1) ACD | |
| logp | 2.534 ± 0.636 | Temp: 25 ° C | (1) ACD |
| Giraniya molekul | 339.39 |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Struktura têkildar
| Mal | Giranî | Rewş | Kanî |
| Qada pola polar | 70.0 A2 | (1) ACD | |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Thermal
| Mal | Giranî | Rewş | Kanî |
| Xala zirav | 549.8 ± 40.0 ° C | Pressapkirin: 760 Torr | (1) ACD |
| Enthalpy ya vaporîzasyonê | 87.32 ± 3.0 Kj / Mol | Pressapkirin: 760 Torr | (1) ACD |
| Point Point | 286.3 ± 27.3 ° C | (1) ACD |
(1) Bi karanîna Pêşkeftina Kîmolojiya Pêşkeftî (ACD / Labs) Nermalav v11.02 (© 1994-2023 ACD / Labs)
Spectra peyda dibe
1h nmr
13C nmr
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