1,3-dimethyl-4-{2-oxa-7-azaspiro[4.5]decan-7-yl}-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase编号: 611588
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c12c(N3CC4(COCC4)CCC3)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1N1CCCC3(C1)COCC3)c(C)nn2C
• InChI: InChI=1S/C17H22N4O3/c1-11-13-14(12(16(22)23)8-18-15(13)20(2)19-11)21-6-3-4-17(9-21)5-7-24-10-17/h8H,3-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: UUIFJINJGWFZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-{2-oxa-7-azaspiro[4.5]decan-7-yl}-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC传统名: 1,3-dimethyl-4-{2-oxa-7-azaspiro[4.5]decan-7-yl}pyrazolo[3,4-b]pyridine-5-carboxylic acid
• 别名: 1,3-dimethyl-4-(2-oxa-7-azaspiro[4.5]dec-7-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.406232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17937864
• LogD (pH = 7.4): -1.9361696
• Log P: 0.9489326
• 摩尔折射率: 101.1671 cm^3
• 极化性: 34.074608 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.79
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 2