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

• ChemBase编号: 551796
• 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)CCN1C(=O)CCCCC1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H25FN2O4/c21-15-7-5-14(6-8-15)16-12-23(13-17(16)20(26)27)19(25)9-11-22-10-3-1-2-4-18(22)24/h5-8,16-17H,1-4,9-13H2,(H,26,27)/t16-,17+/m0/s1
• InChIKey: KKDFGNLZMJTXOR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.087542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.111103386
• LogD (pH = 7.4): -1.7921932
• Log P: 1.3145379
• 摩尔折射率: 97.1661 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.73
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5