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

• ChemBase编号: 337063
• 分子式: C18H18FN3O5
• 平均质量: 375.3510232
• 单一同位素质量: 375.12304891
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18FN3O5/c1-10-6-22(18(27)20-16(10)24)9-15(23)21-7-13(14(8-21)17(25)26)11-2-4-12(19)5-3-11/h2-6,13-14H,7-9H2,1H3,(H,25,26)(H,20,24,27)/t13-,14+/m0/s1
• InChIKey: YGDQEURATJPWDC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0740137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1303215
• LogD (pH = 7.4): -2.807909
• Log P: 0.30825657
• 摩尔折射率: 91.3332 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: 0.76
• LOG S: -2.59
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4