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

• ChemBase编号: 499270
• 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)NCc1cc(c(cc1)OC)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOc1cc(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)Cc2cccc(c2)Cl)ccc1OC
• InChI: InChI=1S/C30H35ClFN3O3/c1-3-38-29-16-21(11-12-28(29)37-2)18-34-25-17-27(35(20-25)19-22-7-6-9-24(31)15-22)30(36)33-14-13-23-8-4-5-10-26(23)32/h4-12,15-16,25,27,34H,3,13-14,17-20H2,1-2H3,(H,33,36)/t25-,27-/m0/s1
• InChIKey: QMWACCSKJJMBKF-BDYUSTAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.051383
• LogD (pH = 7.4): 3.4958107
• Log P: 5.130934
• 摩尔折射率: 149.1169 cm^3
• 极化性: 58.010895 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.88
• LOG S: -5.65
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9