7-methyl-2-[6-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 393750
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: C12(C(=O)N(CCC2)C)CN(c2nc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O/c1-20-8-3-6-14(13(20)22)7-9-21(10-14)12-5-2-4-11(19-12)15(16,17)18/h2,4-5H,3,6-10H2,1H3
• InChIKey: LYNQVHDGDKIBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[6-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[6-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6728766
• LogD (pH = 7.4): 2.6736724
• Log P: 2.6736827
• 摩尔折射率: 76.8578 cm^3
• 极化性: 28.054623 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: 2.57
• LOG S: -3.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2