(2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 359054
• 分子式: C29H31ClFN3O4
• 平均质量: 540.0255432
• 单一同位素质量: 539.19871239
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc2c(c(c1)OC)OCO2)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(CN[C@H]2C[C@H](N(C2)Cc2cccc(c2)Cl)C(=O)NCCc2ccccc2F)cc2c1OCO2
• InChI: InChI=1S/C29H31ClFN3O4/c1-36-26-12-20(13-27-28(26)38-18-37-27)15-33-23-14-25(34(17-23)16-19-5-4-7-22(30)11-19)29(35)32-10-9-21-6-2-3-8-24(21)31/h2-8,11-13,23,25,33H,9-10,14-18H2,1H3,(H,32,35)/t23-,25-/m0/s1
• InChIKey: RHIFQPWTWUMBBN-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-{[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.014767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5393817
• LogD (pH = 7.4): 3.0776072
• Log P: 4.5550303
• 摩尔折射率: 143.672 cm^3
• 极化性: 56.138683 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.24
• LOG S: -4.64
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9