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

• ChemBase编号: 829355
• 分子式: C26H36ClN3O2
• 平均质量: 458.03594
• 单一同位素质量: 457.24960509
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(c(c1C)C)OC)CC
• InChI: InChI=1S/C26H36ClN3O2/c1-6-29(7-2)26(31)24-14-23(17-30(24)16-20-8-11-22(27)12-9-20)28-15-21-10-13-25(32-5)19(4)18(21)3/h8-13,23-24,28H,6-7,14-17H2,1-5H3/t23-,24+/m1/s1
• InChIKey: IPWPNOSPOQXGFA-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5727748
• LogD (pH = 7.4): 2.8752418
• Log P: 4.740095
• 摩尔折射率: 132.7974 cm^3
• 极化性: 51.617363 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.75
• LOG S: -3.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6