(3S,4R)-4-(4-fluorophenyl)-1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 782974
• 分子式: C18H18FN3O5
• 平均质量: 375.3510232
• 单一同位素质量: 375.12304891
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H18FN3O5/c1-21-16(24)11(7-20-18(21)27)6-15(23)22-8-13(14(9-22)17(25)26)10-2-4-12(19)5-3-10/h2-5,7,13-14H,6,8-9H2,1H3,(H,20,27)(H,25,26)/t13-,14+/m0/s1
• InChIKey: XRBGFMNSFIMBPQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0740147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4839681
• LogD (pH = 7.4): -3.16079
• Log P: -0.045399852
• 摩尔折射率: 91.515 cm^3
• 极化性: 34.73291 Å^3
• 极化表面积: 107.02 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: 2
• Log P: 1.37
• LOG S: -3.11
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4