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

• ChemBase编号: 328812
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)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)c1cc2c([nH]1)ccc(c2)OC)CC
• InChI: InChI=1S/C20H28N4O3/c1-5-24(6-2)20(26)18-11-14(12-23(18)3)21-19(25)17-10-13-9-15(27-4)7-8-16(13)22-17/h7-10,14,18,22H,5-6,11-12H2,1-4H3,(H,21,25)/t14-,18+/m1/s1
• InChIKey: HLOMLMMFKPCWCB-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.690822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5380242
• LogD (pH = 7.4): 0.78867185
• Log P: 0.9194654
• 摩尔折射率: 104.9887 cm^3
• 极化性: 41.30696 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.33
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6