N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 759080
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H23N3O5/c1-10-12(14(21)19-15(22)17-10)8-13(20)18-11-2-5-24-16(9-11)3-6-23-7-4-16/h11H,2-9H2,1H3,(H,18,20)(H2,17,19,21,22)
• InChIKey: FSWADMAYRZNRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.937995
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8704823
• LogD (pH = 7.4): -1.8717086
• Log P: -1.8704666
• 摩尔折射率: 85.9714 cm^3
• 极化性: 32.91152 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.31
• LOG S: -2.71
• 极化表面积: 113.28 Å^2
• 可自由旋转的化学键: 3