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

• ChemBase编号: 572771
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(c(c(cc1)F)F)F)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Cc2ccc(c(c2F)F)F)CCC1=O
• InChI: InChI=1S/C19H23F3N2O2/c1-2-23-12-19(6-5-15(23)25)7-9-24(10-8-19)16(26)11-13-3-4-14(20)18(22)17(13)21/h3-4H,2,5-12H2,1H3
• InChIKey: BHLWQNDUYANSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(2,3,4-trifluorophenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(2,3,4-trifluorophenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(2,3,4-trifluorophenyl)acetyl]-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): 1.9208605
• LogD (pH = 7.4): 1.9208608
• Log P: 1.9208608
• 摩尔折射率: 91.5411 cm^3
• 极化性: 34.385365 Å^3
• 极化表面积: 40.62 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: 2.18
• LOG S: -3.75
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3