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

• ChemBase编号: 456907
• 分子式: C21H20FNO4
• 平均质量: 369.3862032
• 单一同位素质量: 369.13763635
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)c1ccc(cc1)F)c1ccccc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H20FNO4/c22-16-8-6-15(7-9-16)19(24)10-11-20(25)23-12-17(18(13-23)21(26)27)14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: PATSGVUZVDCFQO-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0316005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9429256
• LogD (pH = 7.4): -0.7185718
• Log P: 2.4220939
• 摩尔折射率: 97.3796 cm^3
• 极化性: 37.237938 Å^3
• 极化表面积: 74.68 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: 2.95
• LOG S: -4.41
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6