(3S,4R)-1-[2-(3-fluoro-4-methylphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 863629
• 分子式: C20H20FNO3
• 平均质量: 341.3761032
• 单一同位素质量: 341.14272173
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)Cc1cc(c(cc1)C)F
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H20FNO3/c1-13-7-8-14(9-18(13)21)10-19(23)22-11-16(17(12-22)20(24)25)15-5-3-2-4-6-15/h2-9,16-17H,10-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: JSDQDHSCHWBYFJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(3-fluoro-4-methylphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(3-fluoro-4-methylphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-fluoro-4-methylphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3188176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9838016
• LogD (pH = 7.4): 0.24153982
• Log P: 3.1907532
• 摩尔折射率: 92.4323 cm^3
• 极化性: 35.240505 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.63
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4