9-(4-chloro-3-fluorobenzoyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 857889
• 分子式: C18H22ClFN2O2
• 平均质量: 352.8308832
• 单一同位素质量: 352.13538385
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)c1cc(c(cc1)Cl)F
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)F)Cl)CCC1=O
• InChI: InChI=1S/C18H22ClFN2O2/c1-2-21-12-18(6-5-16(21)23)7-9-22(10-8-18)17(24)13-3-4-14(19)15(20)11-13/h3-4,11H,2,5-10,12H2,1H3
• InChIKey: KAKWTIYPUWQYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-chloro-3-fluorobenzoyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-chloro-3-fluorobenzoyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-chloro-3-fluorobenzoyl)-2-ethyl-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): 2.2593358
• LogD (pH = 7.4): 2.2593362
• Log P: 2.2593362
• 摩尔折射率: 91.8617 cm^3
• 极化性: 34.800423 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2