2-ethyl-9-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 831015
• 分子式: C19H24F4N2O
• 平均质量: 372.4002728
• 单一同位素质量: 372.18247628
• SMILES: c1(c(c(c(c(c1F)F)C)F)F)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2c(F)c(F)c(c(c2F)F)C)CCC1=O
• InChI: InChI=1S/C19H24F4N2O/c1-3-25-11-19(5-4-14(25)26)6-8-24(9-7-19)10-13-17(22)15(20)12(2)16(21)18(13)23/h3-11H2,1-2H3
• InChIKey: CUTLJEWWWPFOJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2,3,5,6-tetrafluoro-4-methylbenzyl)-2,9-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): 2.232496
• LogD (pH = 7.4): 3.1926
• Log P: 3.240223
• 摩尔折射率: 92.4182 cm^3
• 极化性: 34.31561 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.63
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3