N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 326478
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H21F3N2O2/c1-12(26)24-18-11-25(9-14-5-8-17(21)20(23)19(14)22)10-16(18)13-3-6-15(27-2)7-4-13/h3-8,16,18H,9-11H2,1-2H3,(H,24,26)/t16-,18+/m0/s1
• InChIKey: JIMFTBNRXSQLGO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(2,3,4-trifluorobenzyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.614382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4874669
• LogD (pH = 7.4): 2.678687
• Log P: 2.7682693
• 摩尔折射率: 96.1847 cm^3
• 极化性: 36.404915 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5