N-[(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 822071
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-13(26)22-19-12-25(11-17(19)14-7-9-15(28-2)10-8-14)21(27)20-16-5-3-4-6-18(16)23-24-20/h3-10,17,19H,11-12H2,1-2H3,(H,22,26)(H,23,24)/t17-,19+/m0/s1
• InChIKey: JDAAEPWCDKSSBS-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1H-indazol-3-ylcarbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.196448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4056625
• LogD (pH = 7.4): 1.404995
• Log P: 1.4056714
• 摩尔折射率: 105.5077 cm^3
• 极化性: 41.12272 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.68
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4