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

• ChemBase编号: 768697
• 分子式: C29H33ClFN3O3
• 平均质量: 526.0420232
• 单一同位素质量: 525.21944783
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(cc(c1)OC)OC)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)Cc2cccc(c2)Cl)cc(c1)OC
• InChI: InChI=1S/C29H33ClFN3O3/c1-36-25-13-21(14-26(16-25)37-2)17-33-24-15-28(34(19-24)18-20-6-5-8-23(30)12-20)29(35)32-11-10-22-7-3-4-9-27(22)31/h3-9,12-14,16,24,28,33H,10-11,15,17-19H2,1-2H3,(H,32,35)/t24-,28-/m0/s1
• InChIKey: UGNLZYWOOQKVBI-CUBQBAPOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7221609
• LogD (pH = 7.4): 3.2107291
• Log P: 4.7741256
• 摩尔折射率: 144.3683 cm^3
• 极化性: 56.170006 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.7
• LOG S: -5.11
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9