2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]-3-(4-fluorophenyl)propanoic acid

• ChemBase编号: 412400
• 分子式: C16H16FN3O5
• 平均质量: 349.3137432
• 单一同位素质量: 349.10739885
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(C(=O)O)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CC(C(=O)O)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H16FN3O5/c1-19-12(8-13(21)20(2)16(19)25)14(22)18-11(15(23)24)7-9-3-5-10(17)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,18,22)(H,23,24)
• InChIKey: ZRZSMYGDZAPCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]-3-(4-fluorophenyl)propanoic acid
• IUPAC传统名: 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)formamido]-3-(4-fluorophenyl)propanoic acid
• 别名: N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-4-fluorophenylalanine

理论计算性质

JChem

• Acid pKa: 3.6745892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3411624
• LogD (pH = 7.4): -2.8333373
• Log P: 0.48219693
• 摩尔折射率: 85.2008 cm^3
• 极化性: 31.800621 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.73
• 极化表面积: 110.4 Å^2
• 可自由旋转的化学键: 5