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

• ChemBase编号: 618748
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCc1ccc(cc1)O)c1c(F)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C21H23FN2O4/c1-24-18(21(27)28)12-16(19(24)15-4-2-3-5-17(15)22)20(26)23-11-10-13-6-8-14(25)9-7-13/h2-9,16,18-19,25H,10-12H2,1H3,(H,23,26)(H,27,28)/t16-,18-,19-/m0/s1
• InChIKey: SPUWEFQPYWFZDQ-WDSOQIARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4394898
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.010616922
• LogD (pH = 7.4): -0.023071965
• Log P: -0.010574689
• 摩尔折射率: 102.0115 cm^3
• 极化性: 39.310795 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 1.71
• LOG S: -4.97
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6