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

• ChemBase编号: 393178
• 分子式: C29H33ClFN3O
• 平均质量: 494.0432232
• 单一同位素质量: 493.22961859
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cc(C)ccc1C
• InChI: InChI=1S/C29H33ClFN3O/c1-20-10-11-21(2)24(14-20)17-33-26-16-28(34(19-26)18-22-6-5-8-25(30)15-22)29(35)32-13-12-23-7-3-4-9-27(23)31/h3-11,14-15,26,28,33H,12-13,16-19H2,1-2H3,(H,32,35)/t26-,28-/m0/s1
• InChIKey: KZQYXJIDAAFMTK-XCZPVHLTSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 2
• Log P: 6.64
• LOG S: -5.75
• 极化表面积: 44.37 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 14.442208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.951786
• LogD (pH = 7.4): 4.1802115
• Log P: 6.116311
• 摩尔折射率: 141.5243 cm^3
• 极化性: 54.65777 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9