8-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 453312
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(c(C(=O)N3CCC4(OCCC4)CC3)cc(n2)C)cnn1C(C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC3(CC2)CCCO3)c2c(n1)n(nc2)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)23-17-16(12-20-23)15(11-14(3)21-17)18(24)22-8-6-19(7-9-22)5-4-10-25-19/h11-13H,4-10H2,1-3H3
• InChIKey: XQTPSHUDKJQGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0632597
• LogD (pH = 7.4): 1.063271
• Log P: 1.0632713
• 摩尔折射率: 107.6216 cm^3
• 极化性: 37.10192 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.97
• LOG S: -2.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2