(3S,4R)-4-(4-fluorophenyl)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 328801
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FNO4/c21-16-7-5-15(6-8-16)17-10-22(11-18(17)20(25)26)19(24)9-13-1-3-14(12-23)4-2-13/h1-8,17-18,23H,9-12H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: MIQBGNWDROWYRQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-{[4-(hydroxymethyl)phenyl]acetyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.235933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6252428
• LogD (pH = 7.4): -1.0987064
• Log P: 1.9099821
• 摩尔折射率: 94.207 cm^3
• 极化性: 35.958763 Å^3
• 极化表面积: 77.84 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: 2
• Log P: 1.8
• LOG S: -3.34
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5