(3S,4R)-1-(4-fluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 546017
• 分子式: C19H18FNO3
• 平均质量: 327.3495232
• 单一同位素质量: 327.12707166
• SMILES: N1(C(=O)c2ccc(cc2)F)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H18FNO3/c1-12-4-2-3-5-15(12)16-10-21(11-17(16)19(23)24)18(22)13-6-8-14(20)9-7-13/h2-9,16-17H,10-11H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: GCQOCVOMMIHSIU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-fluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-fluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-fluorobenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.199759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8916714
• LogD (pH = 7.4): 0.17696536
• Log P: 3.2105877
• 摩尔折射率: 88.3809 cm^3
• 极化性: 33.193954 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.82
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3