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

• ChemBase编号: 511110
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C17H22N4O/c1-20-14-6-3-2-5-13(14)15(19-20)16(22)21-10-8-17(12-21)7-4-9-18-11-17/h2-3,5-6,18H,4,7-12H2,1H3
• InChIKey: VTCKHIZDWIEHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(1-methylindazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-methyl-1H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9558033
• LogD (pH = 7.4): -1.3410037
• Log P: 1.2685609
• 摩尔折射率: 97.2758 cm^3
• 极化性: 34.052788 Å^3
• 极化表面积: 50.16 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: 0.48
• LOG S: -1.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1