(3S,4R)-4-(4-fluorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 643030
• 分子式: C23H26FNO4
• 平均质量: 399.4552432
• 单一同位素质量: 399.18458654
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)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)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H26FNO4/c1-23(2,29)12-11-15-3-5-17(6-4-15)21(26)25-13-19(20(14-25)22(27)28)16-7-9-18(24)10-8-16/h3-10,19-20,29H,11-14H2,1-2H3,(H,27,28)/t19-,20+/m0/s1
• InChIKey: CRXWHEOPBNIOTO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0509114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8995265
• LogD (pH = 7.4): 0.23105167
• Log P: 3.3601983
• 摩尔折射率: 108.5686 cm^3
• 极化性: 41.180023 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.11
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6