ethyl 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-amido)piperidine-1-carboxylate

• ChemBase编号: 329413
• 分子式: C15H22N4O5
• 平均质量: 338.35898
• 单一同位素质量: 338.15901982
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H22N4O5/c1-4-24-15(23)19-7-5-10(6-8-19)16-13(21)11-9-12(20)18(3)14(22)17(11)2/h9-10H,4-8H2,1-3H3,(H,16,21)
• InChIKey: AUWXMQVIKNELDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(1,3-dimethyl-2,6-dioxopyrimidine-4-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.938992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1337798
• LogD (pH = 7.4): -1.1337794
• Log P: -1.1337794
• 摩尔折射率: 85.8814 cm^3
• 极化性: 32.352898 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.85
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 4