2-methyl-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 408322
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C)CC2)cccc1C(F)(F)F
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c1-21-11-15(6-5-14(21)23)7-9-22(10-8-15)13-4-2-3-12(20-13)16(17,18)19/h2-4H,5-11H2,1H3
• InChIKey: DMYSWMMNJWMPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[6-(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): 2.605491
• LogD (pH = 7.4): 2.6063066
• Log P: 2.606317
• 摩尔折射率: 81.407 cm^3
• 极化性: 29.867556 Å^3
• 极化表面积: 36.44 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: 2.86
• LOG S: -4.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2