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

• ChemBase编号: 659190
• 分子式: C28H32ClN3O
• 平均质量: 462.02618
• 单一同位素质量: 461.22339034
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C28H32ClN3O/c1-20(2)31-28(33)27-16-26(19-32(27)18-22-7-6-10-25(29)15-22)30-17-21-11-13-24(14-12-21)23-8-4-3-5-9-23/h3-15,20,26-27,30H,16-19H2,1-2H3,(H,31,33)/t26-,27+/m1/s1
• InChIKey: UMBUYPGYFZHYJM-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.21693
• LogD (pH = 7.4): 3.552777
• Log P: 5.3542404
• 摩尔折射率: 136.1615 cm^3
• 极化性: 54.73859 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.18
• LOG S: -5.25
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7