2-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 821202
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O)C
• InChI: InChI=1S/C19H25N5O3/c1-11(2)24-7-4-5-19(18(24)27)6-8-23(10-19)17(26)13-9-12(3)14-15(20-13)21-22-16(14)25/h9,11H,4-8,10H2,1-3H3,(H2,20,21,22,25)
• InChIKey: PEUOANDBSUGTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-{4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-6-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.93885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9020112
• LogD (pH = 7.4): 1.8912213
• Log P: 1.9021846
• 摩尔折射率: 102.2369 cm^3
• 极化性: 37.362103 Å^3
• 极化表面积: 94.64 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: 2
• Log P: 0.33
• LOG S: -3.5
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2