8-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 591400
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)4-9-26-14-21(12-18(26)27)6-10-25(11-7-21)20(28)19-16-13-24(3)8-5-17(16)22-23-19/h4H,5-14H2,1-3H3,(H,22,23)
• InChIKey: OZYOPOGWUVSXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methylbut-2-en-1-yl)-8-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.906985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1401877
• LogD (pH = 7.4): 0.26758707
• Log P: 0.43507826
• 摩尔折射率: 111.7647 cm^3
• 极化性: 41.52168 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 0.06
• LOG S: -3.37
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3