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

• ChemBase编号: 459370
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H23N3O5/c1-11-9-19(15(22)18-14(11)21)10-13(20)17-12-2-5-24-16(8-12)3-6-23-7-4-16/h9,12H,2-8,10H2,1H3,(H,17,20)(H,18,21,22)
• InChIKey: GXIQXDKLEJNGMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4952203
• LogD (pH = 7.4): -1.4962803
• Log P: -1.4952068
• 摩尔折射率: 84.8672 cm^3
• 极化性: 32.91152 Å^3
• 极化表面积: 96.97 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: 2
• Log P: -1.05
• LOG S: -3.03
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3