2-(1H-indazole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 629107
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-20-9-4-7-17(16(20)23)8-10-21(11-17)15(22)14-12-5-2-3-6-13(12)18-19-14/h2-3,5-6H,4,7-11H2,1H3,(H,18,19)
• InChIKey: VKSHHPDMZFBVNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1H-indazole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1H-indazol-3-ylcarbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.1977005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9320505
• LogD (pH = 7.4): 0.931385
• Log P: 0.93205947
• 摩尔折射率: 87.1858 cm^3
• 极化性: 33.809692 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.14
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1