(3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 419733
• 分子式: C15H14FN3O4
• 平均质量: 319.2877632
• 单一同位素质量: 319.09683416
• SMILES: N1(C(=O)c2[nH]c(=O)[nH]c2)C[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)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H14FN3O4/c16-9-3-1-8(2-4-9)10-6-19(7-11(10)14(21)22)13(20)12-5-17-15(23)18-12/h1-5,10-11H,6-7H2,(H,21,22)(H2,17,18,23)/t10-,11+/m0/s1
• InChIKey: LVTXLIBWPVJDQT-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0523705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1332786
• LogD (pH = 7.4): -2.8096943
• Log P: 0.32608902
• 摩尔折射率: 77.6754 cm^3
• 极化性: 29.125101 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -2.85
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 3