2-{4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]morpholin-3-yl}acetic acid

• ChemBase编号: 589856
• 分子式: C13H17N3O6
• 平均质量: 311.29058
• 单一同位素质量: 311.11173528
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H17N3O6/c17-10-1-3-15(13(21)14-10)4-2-11(18)16-5-6-22-8-9(16)7-12(19)20/h1,3,9H,2,4-8H2,(H,19,20)(H,14,17,21)
• InChIKey: MJUJRZFHZIZBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]morpholin-3-yl}acetic acid
• 别名: {4-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.068664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1636515
• LogD (pH = 7.4): -4.8401804
• Log P: -1.7199467
• 摩尔折射率: 72.7943 cm^3
• 极化性: 28.075834 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.29
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 5