1-[(4-phenyloxan-4-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 502194
• 分子式: C26H31F3N2O2
• 平均质量: 460.5317496
• 单一同位素质量: 460.2337629
• SMILES: N1(CC2(c3ccccc3)CCOCC2)C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1CC1(CCOCC1)c1ccccc1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N2O2/c27-26(28,29)22-8-4-5-20(17-22)18-30-14-11-23-9-10-24(32)31(23)19-25(12-15-33-16-13-25)21-6-2-1-3-7-21/h1-8,17,23,30H,9-16,18-19H2
• InChIKey: VBSTUKQSXGCMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-phenyloxan-4-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(4-phenyloxan-4-yl)methyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7606916
• LogD (pH = 7.4): 1.8467236
• Log P: 3.9353034
• 摩尔折射率: 122.7875 cm^3
• 极化性: 46.778053 Å^3
• 极化表面积: 41.57 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: 4.03
• LOG S: -5.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8