8-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 561581
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C16H20N4O2/c1-12-13(20-8-3-7-17-15(20)18-12)14(21)19-9-5-16(6-10-19)4-2-11-22-16/h3,7-8H,2,4-6,9-11H2,1H3
• InChIKey: YERXOUBGHTUIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(2-methylimidazo[1,2-a]pyrimidin-3-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): -0.5526648
• LogD (pH = 7.4): -0.5525901
• Log P: -0.5525891
• 摩尔折射率: 84.0365 cm^3
• 极化性: 31.011448 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: 0.39
• LOG S: -1.72
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 1