2-ethyl-8-{2-[4-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 563212
• 分子式: C20H25F3N2O2
• 平均质量: 382.4199096
• 单一同位素质量: 382.18681271
• SMILES: N1(C(=O)Cc2ccc(C(F)(F)F)cc2)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2ccc(cc2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C20H25F3N2O2/c1-2-24-13-19(10-8-17(24)26)9-3-11-25(14-19)18(27)12-15-4-6-16(7-5-15)20(21,22)23/h4-7H,2-3,8-14H2,1H3
• InChIKey: WUEWKMUXKNWGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{2-[4-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{2-[4-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-{[4-(trifluoromethyl)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5265105
• LogD (pH = 7.4): 2.526511
• Log P: 2.526511
• 摩尔折射率: 96.7116 cm^3
• 极化性: 36.29683 Å^3
• 极化表面积: 40.62 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: 2.87
• LOG S: -4.44
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4