(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[2-(4H-1,2,4-triazol-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 746451
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCn1cnnc1)c1c(F)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)NCCn1cnnc1
• InChI: InChI=1S/C17H20FN5O3/c1-22-14(17(25)26)8-12(15(22)11-4-2-3-5-13(11)18)16(24)19-6-7-23-9-20-21-10-23/h2-5,9-10,12,14-15H,6-8H2,1H3,(H,19,24)(H,25,26)/t12-,14-,15-/m0/s1
• InChIKey: OVVDKDJVFOYEJO-QEJZJMRPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[2-(4H-1,2,4-triazol-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[2-(1,2,4-triazol-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}carbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0397004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7749305
• LogD (pH = 7.4): -2.7836194
• Log P: -2.7748702
• 摩尔折射率: 92.8197 cm^3
• 极化性: 34.731716 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -4.79
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6