2-[4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)morpholin-3-yl]acetic acid

• ChemBase编号: 495102
• 分子式: C13H17N3O6
• 平均质量: 311.29058
• 单一同位素质量: 311.11173528
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H17N3O6/c1-14-9(6-10(17)15(2)13(14)21)12(20)16-3-4-22-7-8(16)5-11(18)19/h6,8H,3-5,7H2,1-2H3,(H,18,19)
• InChIKey: CQPSKTCVVHGGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9046285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.184884
• LogD (pH = 7.4): -4.794839
• Log P: -1.5836402
• 摩尔折射率: 74.2123 cm^3
• 极化性: 28.075834 Å^3
• 极化表面积: 107.46 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: 6
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.63
• 极化表面积: 110.84 Å^2
• 可自由旋转的化学键: 3