2-ethyl-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 375312
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)F)F)F)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccc(c(c2F)F)F)CCC1=O
• InChI: InChI=1S/C18H23F3N2O/c1-2-23-12-18(6-5-15(23)24)7-9-22(10-8-18)11-13-3-4-14(19)17(21)16(13)20/h3-4H,2,5-12H2,1H3
• InChIKey: HYEMNCULVWPOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2,3,4-trifluorobenzyl)-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): 1.0036726
• LogD (pH = 7.4): 2.4162047
• Log P: 2.5840998
• 摩尔折射率: 87.1606 cm^3
• 极化性: 32.781395 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: 2.5
• LOG S: -3.82
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3