1-(1-benzylpyrrolidin-3-yl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 387418
• 分子式: C25H30F3N3O
• 平均质量: 445.5204096
• 单一同位素质量: 445.23409726
• SMILES: N1(C2CN(CC2)Cc2ccccc2)C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1C1CCN(C1)Cc1ccccc1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3N3O/c26-25(27,28)21-8-4-7-20(15-21)16-29-13-11-22-9-10-24(32)31(22)23-12-14-30(18-23)17-19-5-2-1-3-6-19/h1-8,15,22-23,29H,9-14,16-18H2
• InChIKey: OVSAVFPCSWXTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpyrrolidin-3-yl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-(1-benzylpyrrolidin-3-yl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1'-benzyl-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-1,3'-bipyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3537352
• LogD (pH = 7.4): 0.4842103
• Log P: 3.6930313
• 摩尔折射率: 120.1992 cm^3
• 极化性: 45.74988 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.63
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8