(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 736921
• 分子式: C28H29ClFN3O3
• 平均质量: 509.9995632
• 单一同位素质量: 509.1881477
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(F)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(cc1)F
• InChI: InChI=1S/C28H29ClFN3O3/c29-22-6-1-21(2-7-22)16-33-17-24(32-15-20-3-8-23(30)9-4-20)14-25(33)28(34)31-12-11-19-5-10-26-27(13-19)36-18-35-26/h1-10,13,24-25,32H,11-12,14-18H2,(H,31,34)/t24-,25-/m0/s1
• InChIKey: WHDDSJNYPNLSQH-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(4-fluorobenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.302505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6202705
• LogD (pH = 7.4): 3.041058
• Log P: 4.712702
• 摩尔折射率: 137.2088 cm^3
• 极化性: 53.604782 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.25
• LOG S: -4.81
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9