3-methyl-7-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 833950
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C17H21N3O4/c1-10-13(14-11(18-10)4-3-5-12(14)21)15(22)20-7-6-17(9-20)8-19(2)16(23)24-17/h18H,3-9H2,1-2H3
• InChIKey: ROYQNQHXYHVGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 2-methyl-3-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)carbonyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.899176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18793158
• LogD (pH = 7.4): 0.18791975
• Log P: 0.18793182
• 摩尔折射率: 87.5396 cm^3
• 极化性: 32.757187 Å^3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.89
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1