7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 539430
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C16H20N4O3/c1-19-13(10-4-2-3-5-11(10)18-19)14(22)20-7-6-16(9-20)8-12(21)17-15(16)23/h2-9H2,1H3,(H,17,21,23)
• InChIKey: GXHFVCXQJSDDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18501385
• LogD (pH = 7.4): -0.18576513
• Log P: -0.18492836
• 摩尔折射率: 93.9078 cm^3
• 极化性: 31.033323 Å^3
• 极化表面积: 84.3 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: -0.94
• LOG S: -2.38
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 1