2-methoxy-1-[1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 482947
• 分子式: C17H25F3N4O2
• 平均质量: 374.4012096
• 单一同位素质量: 374.19296072
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC(C(F)(F)F)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CC(C(F)(F)F)C)nc[nH]2
• InChI: InChI=1S/C17H25F3N4O2/c1-12(17(18,19)20)9-23-7-4-16(5-8-23)15-13(21-11-22-15)3-6-24(16)14(25)10-26-2/h11-12H,3-10H2,1-2H3,(H,21,22)
• InChIKey: DVJGOBJWXLKZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(3,3,3-trifluoro-2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4954655
• LogD (pH = 7.4): -0.47664428
• Log P: 0.22854021
• 摩尔折射率: 91.0714 cm^3
• 极化性: 34.2422 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.78
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5