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

• ChemBase编号: 535119
• 分子式: C28H32ClN3O2
• 平均质量: 478.02558
• 单一同位素质量: 477.21830496
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H32ClN3O2/c1-34-16-15-30-28(33)27-17-26(20-32(27)19-22-9-13-25(29)14-10-22)31-18-21-7-11-24(12-8-21)23-5-3-2-4-6-23/h2-14,26-27,31H,15-20H2,1H3,(H,30,33)/t26-,27-/m0/s1
• InChIKey: UPAILXVEQUHWJS-SVBPBHIXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.889256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4062276
• LogD (pH = 7.4): 2.7328742
• Log P: 4.5338817
• 摩尔折射率: 138.0376 cm^3
• 极化性: 55.397503 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: 5.63
• LOG S: -4.77
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9