(3S,4R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 782473
• 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](c2cc(F)ccc2)CN(C1)Cc1cc(c(cc1)OCC)OC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C21H24FNO4/c1-3-27-19-8-7-14(9-20(19)26-2)11-23-12-17(18(13-23)21(24)25)15-5-4-6-16(22)10-15/h4-10,17-18H,3,11-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: GNGWRENFVKTSGO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-ethoxy-3-methoxybenzyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0117555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.651194
• LogD (pH = 7.4): 0.64001477
• Log P: 0.6516471
• 摩尔折射率: 100.6856 cm^3
• 极化性: 38.82858 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: 3.38
• LOG S: -6.88
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7