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

• ChemBase编号: 691969
• 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(CCC2)CCC)CC1)C
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O
• InChI: InChI=1S/C19H25N5O3/c1-3-7-23-8-4-5-19(18(23)27)6-9-24(11-19)17(26)13-10-12(2)14-15(20-13)21-22-16(14)25/h10H,3-9,11H2,1-2H3,(H2,20,21,22,25)
• InChIKey: WBUUYKZHBOBDFM-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-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-6-yl)carbonyl]-7-propyl-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): 2.0079584
• LogD (pH = 7.4): 1.9971687
• Log P: 2.008132
• 摩尔折射率: 102.3421 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.34
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 3