2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 687806
• 分子式: C15H20F3N3
• 平均质量: 299.3346096
• 单一同位素质量: 299.16093232
• SMILES: c1(N2CC3(CC2)CNCCC3)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C15H20F3N3/c1-11-7-12(15(16,17)18)8-13(20-11)21-6-4-14(10-21)3-2-5-19-9-14/h7-8,19H,2-6,9-10H2,1H3
• InChIKey: VDYUVMZWGXZARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8858557
• LogD (pH = 7.4): -0.051980197
• Log P: 2.6320279
• 摩尔折射率: 76.6953 cm^3
• 极化性: 28.180716 Å^3
• 极化表面积: 28.16 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: 1
• Log P: 3.2
• LOG S: -3.11
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 1