N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 411572
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C19H27N3O3/c1-11-16(17-13(20-11)6-5-7-14(17)23)18(25)21-12-8-15(24)22(9-12)10-19(2,3)4/h12,20H,5-10H2,1-4H3,(H,21,25)
• InChIKey: YWIXZECYZUMUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.2648226
• Log P: 1.2649318
• 摩尔折射率: 96.4849 cm^3
• 极化性: 36.409756 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.942746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2649302

Provided by Chembridge

• Log P: 0.68
• LOG S: -2.3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2