1-{1'-[4-(trifluoromethyl)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 600088
• 分子式: C17H19F3N6O
• 平均质量: 380.3675696
• 单一同位素质量: 380.15724392
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(c1nc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)c1nccc(n1)C(F)(F)F)nc[nH]2
• InChI: InChI=1S/C17H19F3N6O/c1-11(27)26-7-3-12-14(23-10-22-12)16(26)4-8-25(9-5-16)15-21-6-2-13(24-15)17(18,19)20/h2,6,10H,3-5,7-9H2,1H3,(H,22,23)
• InChIKey: VFSVMRBXNYPOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[4-(trifluoromethyl)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-{1'-[4-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-1'-[4-(trifluoromethyl)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54571474
• LogD (pH = 7.4): 0.9886741
• Log P: 1.0007749
• 摩尔折射率: 92.8034 cm^3
• 极化性: 33.648243 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.48
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2