N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 865411
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1[nH]c2c(c1C)cc(cc2)C)CC
• InChI: InChI=1S/C21H30N4O2/c1-6-25(7-2)21(27)18-11-15(12-24(18)5)22-20(26)19-14(4)16-10-13(3)8-9-17(16)23-19/h8-10,15,18,23H,6-7,11-12H2,1-5H3,(H,22,26)/t15-,18+/m1/s1
• InChIKey: QJJNNOUSGSANOL-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-3,5-dimethyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.780608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6228314
• LogD (pH = 7.4): 1.9666259
• Log P: 2.1039796
• 摩尔折射率: 108.6079 cm^3
• 极化性: 42.32339 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.17
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5