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

• ChemBase编号: 598362
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(c(cc1)OCC)CO)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-2-27-20-8-3-14(9-16(20)13-24)10-23-11-18(19(12-23)21(25)26)15-4-6-17(22)7-5-15/h3-9,18-19,24H,2,10-13H2,1H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: IQFHLFMHCMJTKS-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1526003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.040488776
• LogD (pH = 7.4): 0.037730046
• Log P: 0.041472517
• 摩尔折射率: 101.0383 cm^3
• 极化性: 38.766247 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: 2.38
• LOG S: -6.03
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7