(2S,4S,5R)-5-(2-fluorophenyl)-4-{[(3-hydroxyphenyl)methyl](methyl)carbamoyl}-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 715883
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N(Cc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)C
• InChI: InChI=1S/C21H23FN2O4/c1-23(12-13-6-5-7-14(25)10-13)20(26)16-11-18(21(27)28)24(2)19(16)15-8-3-4-9-17(15)22/h3-10,16,18-19,25H,11-12H2,1-2H3,(H,27,28)/t16-,18-,19-/m0/s1
• InChIKey: HMLZJMWIEMSNTH-WDSOQIARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4442577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07592639
• LogD (pH = 7.4): -0.08803569
• Log P: -0.075888135
• 摩尔折射率: 102.1532 cm^3
• 极化性: 39.308834 Å^3
• 极化表面积: 81.08 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: 1.61
• LOG S: -4.88
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5