1,3-dimethyl-6-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 831118
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCC3(CC2)CCCO3)n(c(=O)n1C)C
• InChI: InChI=1S/C16H23N3O4/c1-17-12(11-13(20)18(2)15(17)22)14(21)19-8-3-5-16(7-9-19)6-4-10-23-16/h11H,3-10H2,1-2H3
• InChIKey: UNZRJHWYIIJJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33178845
• LogD (pH = 7.4): -0.3317879
• Log P: -0.3317879
• 摩尔折射率: 85.2343 cm^3
• 极化性: 32.171944 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.87
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 1