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

• ChemBase编号: 496759
• 分子式: C25H36F3N3O2
• 平均质量: 467.5674496
• 单一同位素质量: 467.27596207
• SMILES: N1(CC2(N3CCOCC3)CCCCC2)C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1CC1(CCCCC1)N1CCOCC1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H36F3N3O2/c26-25(27,28)21-6-4-5-20(17-21)18-29-12-9-22-7-8-23(32)31(22)19-24(10-2-1-3-11-24)30-13-15-33-16-14-30/h4-6,17,22,29H,1-3,7-16,18-19H2
• InChIKey: MRAQNOMRRCDVCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7540767
• LogD (pH = 7.4): 1.0125397
• Log P: 3.5248952
• 摩尔折射率: 122.9983 cm^3
• 极化性: 47.222683 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -3.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8