(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 335602
• 分子式: C15H17FN6O3
• 平均质量: 348.3322832
• 单一同位素质量: 348.13461665
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCc1nnn[nH]1)c1c(F)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H17FN6O3/c1-22-11(15(24)25)6-9(13(22)8-4-2-3-5-10(8)16)14(23)17-7-12-18-20-21-19-12/h2-5,9,11,13H,6-7H2,1H3,(H,17,23)(H,24,25)(H,18,19,20,21)/t9-,11-,13-/m0/s1
• InChIKey: KXYNKYZEPIWCLE-GAFUQQFSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(1H-tetrazol-5-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.108035
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.3506823
• LogD (pH = 7.4): -4.284697
• Log P: -2.677694
• 摩尔折射率: 86.8632 cm^3
• 极化性: 32.09776 Å^3
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.72
• LOG S: -4.5
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 5