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

• ChemBase编号: 453472
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)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)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H18FN3O3/c1-11-22-17-7-4-13(8-18(17)23-11)19(25)24-9-15(16(10-24)20(26)27)12-2-5-14(21)6-3-12/h2-8,15-16H,9-10H2,1H3,(H,22,23)(H,26,27)/t15-,16+/m0/s1
• InChIKey: YPGTUGKGGRYBQS-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9922152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5364157
• LogD (pH = 7.4): -0.9117703
• Log P: 0.70961624
• 摩尔折射率: 96.6909 cm^3
• 极化性: 37.500767 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 1.33
• LOG S: -3.01
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3