9-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 773234
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12c(c(C(=O)N3CCC4(CCC3)CCNCC4)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC3(CC2)CCNCC3)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)26-19-18(14-23-26)17(13-16(3)24-19)20(27)25-11-4-5-21(8-12-25)6-9-22-10-7-21/h13-15,22H,4-12H2,1-3H3
• InChIKey: CJZPCNCKUJRCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl}-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[(1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7163812
• LogD (pH = 7.4): -1.2432141
• Log P: 1.5145757
• 摩尔折射率: 118.7124 cm^3
• 极化性: 41.614723 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2