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

• ChemBase编号: 747160
• 分子式: C30H35ClFN3O2
• 平均质量: 524.0692032
• 单一同位素质量: 523.24018328
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C30H35ClFN3O2/c1-20-21(2)29(37-3)12-11-24(20)17-34-26-16-28(35(19-26)18-22-7-6-9-25(31)15-22)30(36)33-14-13-23-8-4-5-10-27(23)32/h4-12,15,26,28,34H,13-14,16-19H2,1-3H3,(H,33,36)/t26-,28-/m0/s1
• InChIKey: KMLAPVKTLCBNJG-XCZPVHLTSA-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-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.364103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8100452
• LogD (pH = 7.4): 4.0945816
• Log P: 5.9586396
• 摩尔折射率: 147.9875 cm^3
• 极化性: 57.175503 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 6.51
• LOG S: -5.61
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9