2-ethyl-9-(2,3,6-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 526789
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)c(c(ccc1F)F)F
• Canonical SMILES: CCN1CC2(CCC1=O)CCN(CC2)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-2-22-11-18(6-5-14(22)24)7-9-23(10-8-18)17(25)15-12(19)3-4-13(20)16(15)21/h3-4H,2,5-11H2,1H3
• InChIKey: KJRFIWUZMFGDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2,3,6-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2,3,6-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(2,3,6-trifluorobenzoyl)-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): 1.9406952
• LogD (pH = 7.4): 1.9406954
• Log P: 1.9406954
• 摩尔折射率: 87.4897 cm^3
• 极化性: 32.375053 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: 0.69
• LOG S: -2.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2