(2S,4S,5R)-5-(2-fluorophenyl)-4-[(furan-3-ylmethyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 789506
• 分子式: C18H19FN2O4
• 平均质量: 346.3528632
• 单一同位素质量: 346.13288532
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCc1cocc1)c1c(F)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)NCc1ccoc1
• InChI: InChI=1S/C18H19FN2O4/c1-21-15(18(23)24)8-13(16(21)12-4-2-3-5-14(12)19)17(22)20-9-11-6-7-25-10-11/h2-7,10,13,15-16H,8-9H2,1H3,(H,20,22)(H,23,24)/t13-,15-,16-/m0/s1
• InChIKey: GGCHIGIDQAACJG-BPUTZDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.714248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8526946
• LogD (pH = 7.4): -0.86264676
• Log P: -0.85273385
• 摩尔折射率: 87.789 cm^3
• 极化性: 33.7796 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -4.84
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5