4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 388215
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C2CCN(C(=O)N(C)C)CC2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-22(2)20(26)23-10-8-15(9-11-23)19(25)24-12-17(18(21)13-24)14-4-6-16(27-3)7-5-14/h4-7,15,17-18H,8-13,21H2,1-3H3/t17-,18+/m1/s1
• InChIKey: CZZSEXLLZKMFKY-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-{[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0571604
• LogD (pH = 7.4): -1.7532704
• Log P: -0.14893511
• 摩尔折射率: 104.2179 cm^3
• 极化性: 40.416206 Å^3
• 极化表面积: 79.11 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: 1.13
• LOG S: -2.9
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 3