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

• ChemBase编号: 571444
• 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)OC)COC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-26-13-16-9-14(3-8-20(16)27-2)10-23-11-18(19(12-23)21(24)25)15-4-6-17(22)7-5-15/h3-9,18-19H,10-13H2,1-2H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: LVMRNTPKUCIPJF-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1534634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.326803
• LogD (pH = 7.4): 0.32406494
• Log P: 0.32778943
• 摩尔折射率: 101.0409 cm^3
• 极化性: 38.8372 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.77
• LOG S: -6.36
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7