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

• ChemBase编号: 645070
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCc1n(ccn1)CC)c1c(F)cccc1)C
• Canonical SMILES: CCn1ccnc1CNC(=O)[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O
• InChI: InChI=1S/C19H23FN4O3/c1-3-24-9-8-21-16(24)11-22-18(25)13-10-15(19(26)27)23(2)17(13)12-6-4-5-7-14(12)20/h4-9,13,15,17H,3,10-11H2,1-2H3,(H,22,25)(H,26,27)/t13-,15-,17-/m0/s1
• InChIKey: ZSFXFLLSMKNZPC-QRTARXTBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1794363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9894061
• LogD (pH = 7.4): -1.4750681
• Log P: -1.4885135
• 摩尔折射率: 97.2027 cm^3
• 极化性: 37.314213 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -4.5
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6