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

• ChemBase编号: 621808
• 分子式: C28H31ClFN3O
• 平均质量: 480.0166432
• 单一同位素质量: 479.21396853
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(ccc1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc(c1)C
• InChI: InChI=1S/C28H31ClFN3O/c1-20-6-4-7-21(14-20)17-32-25-16-27(33(19-25)18-22-8-5-10-24(29)15-22)28(34)31-13-12-23-9-2-3-11-26(23)30/h2-11,14-15,25,27,32H,12-13,16-19H2,1H3,(H,31,34)/t25-,27-/m0/s1
• InChIKey: PVTPKUROSFXIEZ-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-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(3-methylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.38441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4504774
• LogD (pH = 7.4): 3.719336
• Log P: 5.6028895
• 摩尔折射率: 136.4831 cm^3
• 极化性: 52.893166 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.19
• LOG S: -5.72
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9