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

• ChemBase编号: 637413
• 分子式: C17H22FNO3
• 平均质量: 307.3598832
• 单一同位素质量: 307.15837179
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccc(F)cc1)C(C)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C17H22FNO3/c1-11(2)14-9-19(10-15(14)17(21)22)16(20)8-5-12-3-6-13(18)7-4-12/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: KLLQCIJQHPGKII-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3232965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5169119
• LogD (pH = 7.4): -0.2262271
• Log P: 2.7196844
• 摩尔折射率: 81.0467 cm^3
• 极化性: 31.274591 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.98
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5