2-methoxy-N-({1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 689581
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: c1(c(cc(cc1F)CN1CC(CNC(=O)COC)CC1)F)F
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-22-9-14(21)19-6-10-2-3-20(7-10)8-11-4-12(16)15(18)13(17)5-11/h4-5,10H,2-3,6-9H2,1H3,(H,19,21)
• InChIKey: RYNVRRDOANKSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-methoxy-N-{[1-(3,4,5-trifluorobenzyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.398685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3683489
• LogD (pH = 7.4): 1.0731094
• Log P: 1.25624
• 摩尔折射率: 76.6471 cm^3
• 极化性: 28.78044 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.08
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6