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

• ChemBase编号: 655124
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(OCCO)cccc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO4/c21-16-7-5-14(6-8-16)17-12-22(13-18(17)20(24)25)11-15-3-1-2-4-19(15)26-10-9-23/h1-8,17-18,23H,9-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: VHXZLQJKIDLSOH-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.285799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23935011
• LogD (pH = 7.4): -0.24180578
• Log P: -0.23797902
• 摩尔折射率: 95.7661 cm^3
• 极化性: 36.93753 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.64
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7