(3S,4R)-4-(4-fluorophenyl)-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 768544
• 分子式: C19H18FNO4
• 平均质量: 343.3489232
• 单一同位素质量: 343.12198628
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C19H18FNO4/c1-11-2-7-17(22)14(8-11)18(23)21-9-15(16(10-21)19(24)25)12-3-5-13(20)6-4-12/h2-8,15-16,22H,9-10H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: DKVAODKARXWFJN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.031765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.077623
• LogD (pH = 7.4): 0.38567054
• Log P: 3.5570226
• 摩尔折射率: 90.3618 cm^3
• 极化性: 33.83918 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.21
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3