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

• ChemBase编号: 658341
• 分子式: C29H33ClFN3O2
• 平均质量: 510.0426232
• 单一同位素质量: 509.22453321
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(c(cc1)OC)C)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1C)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H33ClFN3O2/c1-20-14-21(10-11-28(20)36-2)17-33-25-16-27(34(19-25)18-22-6-5-8-24(30)15-22)29(35)32-13-12-23-7-3-4-9-26(23)31/h3-11,14-15,25,27,33H,12-13,16-19H2,1-2H3,(H,32,35)/t25-,27-/m0/s1
• InChIKey: KIFMJZQDTMEYNQ-BDYUSTAISA-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-3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(4-methoxy-3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.302138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3120236
• LogD (pH = 7.4): 3.6399097
• Log P: 5.445218
• 摩尔折射率: 142.9463 cm^3
• 极化性: 55.411236 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: 6.11
• LOG S: -5.75
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9