9-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 834748
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C17H22N4O3/c1-12-13(11-18-15-4-7-19-21(12)15)16(23)20-8-5-17(6-9-20)14(22)3-2-10-24-17/h4,7,11,14,22H,2-3,5-6,8-10H2,1H3
• InChIKey: AKJSXBIRXUJGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18909463
• LogD (pH = 7.4): -0.18905689
• Log P: -0.18905629
• 摩尔折射率: 99.6637 cm^3
• 极化性: 33.473625 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.8
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 1