(3S,4R)-4-(3-fluorophenyl)-1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 411115
• 分子式: C18H18FN3O5
• 平均质量: 375.3510232
• 单一同位素质量: 375.12304891
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18FN3O5/c1-9-12(16(24)21-18(27)20-9)6-15(23)22-7-13(14(8-22)17(25)26)10-3-2-4-11(19)5-10/h2-5,13-14H,6-8H2,1H3,(H,25,26)(H2,20,21,24,27)/t13-,14+/m0/s1
• InChIKey: SSVOTOJAGIJQCW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(6-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: 4.2034144
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3824735
• LogD (pH = 7.4): -3.0993764
• Log P: -0.067003205
• 摩尔折射率: 92.4374 cm^3
• 极化性: 34.7329 Å^3
• 极化表面积: 115.81 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: 3
• Log P: 1.5
• LOG S: -3.22
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 4