N-[(3R,5S)-1-(2-methoxyacetyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 590462
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N[C@@H]1C[C@H](N(C(=O)COC)C1)C(=O)NC
• Canonical SMILES: COCC(=O)N1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H24N4O4/c1-20-19(26)16-8-12(9-23(16)17(24)11-27-3)21-18(25)14-10-22(2)15-7-5-4-6-13(14)15/h4-7,10,12,16H,8-9,11H2,1-3H3,(H,20,26)(H,21,25)/t12-,16+/m1/s1
• InChIKey: DFPSVDMBBVRBJE-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(2-methoxyacetyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(2-methoxyacetyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-1-methylindole-3-carboxamide
• 别名: N-{(3R,5S)-1-(methoxyacetyl)-5-[(methylamino)carbonyl]pyrrolidin-3-yl}-1-methyl-1H-indole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.94478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50370765
• LogD (pH = 7.4): -0.5037075
• Log P: -0.5037075
• 摩尔折射率: 99.8754 cm^3
• 极化性: 39.104084 Å^3
• 极化表面积: 92.67 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.03
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5