(3S,4R)-4-(3-fluorophenyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 443481
• 分子式: C17H16FN3O5
• 平均质量: 361.3244432
• 单一同位素质量: 361.10739885
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=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)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H16FN3O5/c1-20-6-13(14(22)19-17(20)26)15(23)21-7-11(12(8-21)16(24)25)9-3-2-4-10(18)5-9/h2-6,11-12H,7-8H2,1H3,(H,24,25)(H,19,22,26)/t11-,12+/m0/s1
• InChIKey: NKBXLOMKCXDBFU-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.058021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4321452
• LogD (pH = 7.4): -3.1226735
• Log P: 0.021965846
• 摩尔折射率: 86.9658 cm^3
• 极化性: 32.915424 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.67
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 3