(3S,4R)-1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 759578
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1(nc(nn1C)C)CN1C[C@H]([C@H](c2cc(F)ccc2)C1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1nc(nn1C)C
• InChI: InChI=1S/C16H19FN4O2/c1-10-18-15(20(2)19-10)9-21-7-13(14(8-21)16(22)23)11-4-3-5-12(17)6-11/h3-6,13-14H,7-9H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: LQWIJPNRSRSUPU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1288416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1054952
• LogD (pH = 7.4): -1.3347743
• Log P: -1.105629
• 摩尔折射率: 95.0395 cm^3
• 极化性: 31.454288 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.4
• LOG S: -4.79
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4