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

• ChemBase编号: 521880
• 分子式: C27H30ClN3O
• 平均质量: 447.9996
• 单一同位素质量: 447.20774028
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30ClN3O/c1-2-29-27(32)26-16-25(19-31(26)18-21-7-6-10-24(28)15-21)30-17-20-11-13-23(14-12-20)22-8-4-3-5-9-22/h3-15,25-26,30H,2,16-19H2,1H3,(H,29,32)/t25-,26-/m0/s1
• InChIKey: IZWLNVPCTVXUQJ-UIOOFZCWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0241785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8036703
• LogD (pH = 7.4): 3.1363597
• Log P: 4.937665
• 摩尔折射率: 131.7427 cm^3
• 极化性: 52.89219 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.87
• LOG S: -4.95
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7