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

• ChemBase编号: 390339
• 分子式: C28H31ClFN3O2
• 平均质量: 496.0160432
• 单一同位素质量: 495.20888315
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(OC)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cccc(c1)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C28H31ClFN3O2/c1-35-25-10-5-6-20(15-25)17-32-24-16-27(33(19-24)18-21-7-4-9-23(29)14-21)28(34)31-13-12-22-8-2-3-11-26(22)30/h2-11,14-15,24,27,32H,12-13,16-19H2,1H3,(H,31,34)/t24-,27-/m0/s1
• InChIKey: YKXGESKTTPCINF-IGKIAQTJSA-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-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-4-[(3-methoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.250633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8280421
• LogD (pH = 7.4): 3.2237139
• Log P: 4.931797
• 摩尔折射率: 137.9051 cm^3
• 极化性: 53.64639 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.61
• LOG S: -5.04
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9