6-methyl-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 462541
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H21N3O3/c1-13-4-2-5-15-19-10-14(17(23)21(13)15)16(22)20-8-3-6-18(11-20)7-9-24-12-18/h2,4-5,10H,3,6-9,11-12H2,1H3
• InChIKey: LCFMTRDCXWXMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• LogD (pH = 5.5): 0.44995302
• LogD (pH = 7.4): 0.44995385
• Log P: 0.44995385
• 摩尔折射率: 92.2441 cm^3
• 极化性: 34.10304 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 0.38
• LOG S: -3.09
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0