8-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 605838
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C16H24N4O2/c1-19-7-3-13-12(11-19)14(18-17-13)15(21)20-8-5-16(6-9-20)4-2-10-22-16/h2-11H2,1H3,(H,17,18)
• InChIKey: UMMQJTSEBGTPEL-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}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 9.9063015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6506542
• LogD (pH = 7.4): -0.24288292
• Log P: -0.075390235
• 摩尔折射率: 85.9915 cm^3
• 极化性: 32.05103 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.71
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 1