2-{4-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]morpholin-3-yl}acetic acid

• ChemBase编号: 318649
• 分子式: C13H17N3O6
• 平均质量: 311.29058
• 单一同位素质量: 311.11173528
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C(CC(=O)O)COCC1)C
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C13H17N3O6/c1-15-12(20)8(6-14-13(15)21)4-10(17)16-2-3-22-7-9(16)5-11(18)19/h6,9H,2-5,7H2,1H3,(H,14,21)(H,18,19)
• InChIKey: KDCMHPFCINJTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]morpholin-3-yl}acetic acid
• 别名: {4-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.011241
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.413762
• LogD (pH = 7.4): -5.0679507
• Log P: -1.9150654
• 摩尔折射率: 72.6338 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.33
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 4