7-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 709203
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(=O)n(c(cc(n1)C)C)CCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1CCn1c(C)cc(nc1=O)C)COCC2
• InChI: InChI=1S/C16H23N3O3/c1-12-9-13(2)19(15(21)17-12)7-6-18-10-16(4-3-14(18)20)5-8-22-11-16/h9H,3-8,10-11H2,1-2H3
• InChIKey: MLYPYLMIRQXFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4156766
• LogD (pH = 7.4): -0.41567594
• Log P: -0.41567594
• 摩尔折射率: 83.7217 cm^3
• 极化性: 31.644888 Å^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.53