8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 776093
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCC2(OCCC2)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H22N4O2/c1-12-10-15-18-14(11-13(2)21(15)19-12)16(22)20-7-5-17(6-8-20)4-3-9-23-17/h10-11H,3-9H2,1-2H3
• InChIKey: VOQSEBBAESXZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-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): 0.95831037
• LogD (pH = 7.4): 0.95849675
• Log P: 0.95849913
• 摩尔折射率: 97.9207 cm^3
• 极化性: 32.74671 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 0.48
• LOG S: -1.9
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 1