2-ethyl-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 531575
• 分子式: C17H22F3N3O
• 平均质量: 341.3712896
• 单一同位素质量: 341.171497
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(C(F)(F)F)ccn1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2nccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C17H22F3N3O/c1-2-22-12-16(5-3-15(22)24)6-9-23(10-7-16)14-11-13(4-8-21-14)17(18,19)20/h4,8,11H,2-3,5-7,9-10,12H2,1H3
• InChIKey: IRYMIRHZZKVYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9226205
• LogD (pH = 7.4): 2.556063
• Log P: 2.5772746
• 摩尔折射率: 86.5276 cm^3
• 极化性: 31.679438 Å^3
• 极化表面积: 36.44 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: 2.99
• LOG S: -4.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3