(3S,4R)-N-(2H-1,3-benzodioxol-5-yl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 314149
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)Nc2cc3c(OCO3)cc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-14-4-6-15(7-5-14)17-11-24(12-18(17)23(2)3)21(25)22-16-8-9-19-20(10-16)27-13-26-19/h4-10,17-18H,11-13H2,1-3H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: KEKUHDBIGSXPNU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(2H-1,3-benzodioxol-5-yl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(2H-1,3-benzodioxol-5-yl)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-N-1,3-benzodioxol-5-yl-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13260792
• LogD (pH = 7.4): 1.8762589
• Log P: 3.0413916
• 摩尔折射率: 105.2963 cm^3
• 极化性: 40.168377 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3