(3S,4R)-N-cyclohexyl-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 706445
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)NC2CCCCC2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-22(2)19-14-23(20(24)21-16-7-5-4-6-8-16)13-18(19)15-9-11-17(25-3)12-10-15/h9-12,16,18-19H,4-8,13-14H2,1-3H3,(H,21,24)/t18-,19+/m0/s1
• InChIKey: WSTIWJOPSFHUAT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-cyclohexyl-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-cyclohexyl-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-cyclohexyl-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.229232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34749165
• LogD (pH = 7.4): 1.4035676
• Log P: 2.5287676
• 摩尔折射率: 100.4072 cm^3
• 极化性: 39.197155 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4