(3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxopiperidin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 737094
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCN1C(=O)CCCC1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C20H25FN2O4/c21-15-8-6-14(7-9-15)16-12-23(13-17(16)20(26)27)19(25)5-3-11-22-10-2-1-4-18(22)24/h6-9,16-17H,1-5,10-13H2,(H,26,27)/t16-,17+/m0/s1
• InChIKey: IRNSPCVKSQWAFS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxopiperidin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-[4-(2-oxopiperidin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[4-(2-oxopiperidin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1954103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16440369
• LogD (pH = 7.4): -1.8779465
• Log P: 1.1586304
• 摩尔折射率: 97.3201 cm^3
• 极化性: 37.32868 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.75
• LOG S: -3.44
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6