2-methoxy-N-[(1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 701630
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(c1c(CN2CC(CNC(=O)COC)CC2)cccc1)(F)(F)F
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-23-11-15(22)20-8-12-6-7-21(9-12)10-13-4-2-3-5-14(13)16(17,18)19/h2-5,12H,6-11H2,1H3,(H,20,22)
• InChIKey: KNODULTVTUTCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-methoxy-N-[(1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: 2-methoxy-N-({1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.729793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8162325
• LogD (pH = 7.4): 0.953264
• Log P: 1.7059827
• 摩尔折射率: 81.9716 cm^3
• 极化性: 30.686777 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.66
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6