1-(4-methyl-2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 334787
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CC2(CCC1)CCOCC2
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C16H23N3O2/c1-12-14(13(2)20)10-17-15(18-12)19-7-3-4-16(11-19)5-8-21-9-6-16/h10H,3-9,11H2,1-2H3
• InChIKey: NCYWDSPFTLSDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}pyrimidin-5-yl)ethanone
• 别名: 1-[4-methyl-2-(9-oxa-2-azaspiro[5.5]undec-2-yl)pyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.755281
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.29508
• LogD (pH = 7.4): 1.2963898
• Log P: 1.2964065
• 摩尔折射率: 82.6522 cm^3
• 极化性: 30.999798 Å^3
• 极化表面积: 55.32 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: 2.44
• LOG S: -3.91
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2