(3S,4S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 689069
• 分子式: C18H22FNO4
• 平均质量: 335.3699832
• 单一同位素质量: 335.15328641
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FNO4/c1-2-3-13-10-20(11-15(13)18(23)24)17(22)9-8-16(21)12-4-6-14(19)7-5-12/h4-7,13,15H,2-3,8-11H2,1H3,(H,23,24)/t13-,15-/m1/s1
• InChIKey: JWCWFPDWSJFJAN-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0812745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7458004
• LogD (pH = 7.4): -0.9331895
• Log P: 2.177427
• 摩尔折射率: 86.4866 cm^3
• 极化性: 33.20779 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.88
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 7