3-(pyrrolidin-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine

• ChemBase编号: 828577
• 分子式: C16H21F3N2
• 平均质量: 298.3465496
• 单一同位素质量: 298.16568334
• SMILES: C(c1cc(CN2CC(N3CCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCC(C1)N1CCCC1)(F)F
• InChI: InChI=1S/C16H21F3N2/c17-16(18,19)14-5-3-4-13(10-14)11-20-9-6-15(12-20)21-7-1-2-8-21/h3-5,10,15H,1-2,6-9,11-12H2
• InChIKey: WGRRWEGLTNDWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine
• IUPAC传统名: 3-(pyrrolidin-1-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine
• 别名: 1'-[3-(trifluoromethyl)benzyl]-1,3'-bipyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.30946904
• LogD (pH = 7.4): 0.843798
• Log P: 3.165135
• 摩尔折射率: 78.7011 cm^3
• 极化性: 29.457108 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.34
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4