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

• ChemBase编号: 489097
• 分子式: C29H34ClN3O
• 平均质量: 476.05276
• 单一同位素质量: 475.2390404
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)c1ccccc1)CC
• InChI: InChI=1S/C29H34ClN3O/c1-3-32(4-2)29(34)28-18-27(21-33(28)20-23-9-8-12-26(30)17-23)31-19-22-13-15-25(16-14-22)24-10-6-5-7-11-24/h5-17,27-28,31H,3-4,18-21H2,1-2H3/t27-,28+/m1/s1
• InChIKey: QLHSNYYEKVYUPZ-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3667252
• LogD (pH = 7.4): 3.7160075
• Log P: 5.5181494
• 摩尔折射率: 141.388 cm^3
• 极化性: 56.585033 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 6.82
• LOG S: -4.88
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7