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

• ChemBase编号: 857625
• 分子式: C30H35ClFN3O3
• 平均质量: 540.0686032
• 单一同位素质量: 539.2350979
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)OC)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1c(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)Cc2cccc(c2)Cl)ccc(c1C)OC
• InChI: InChI=1S/C30H35ClFN3O3/c1-20-28(37-2)12-11-23(29(20)38-3)17-34-25-16-27(35(19-25)18-21-7-6-9-24(31)15-21)30(36)33-14-13-22-8-4-5-10-26(22)32/h4-12,15,25,27,34H,13-14,16-19H2,1-3H3,(H,33,36)/t25-,27-/m0/s1
• InChIKey: BLIQSFWYWJDIEI-BDYUSTAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.136171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3803473
• LogD (pH = 7.4): 4.019449
• Log P: 5.287547
• 摩尔折射率: 149.4095 cm^3
• 极化性: 57.935177 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: 6.2
• LOG S: -5.06
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9