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

• ChemBase编号: 437033
• 分子式: C15H19F3N4O2S
• 平均质量: 376.3971696
• 单一同位素质量: 376.11808153
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CSC(F)(F)F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CSC(F)(F)F
• InChI: InChI=1S/C15H19F3N4O2S/c1-10(23)22-5-2-11-13(20-9-19-11)14(22)3-6-21(7-4-14)12(24)8-25-15(16,17)18/h9H,2-8H2,1H3,(H,19,20)
• InChIKey: KAVGWXGGTVSMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(trifluoromethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(trifluoromethyl)sulfanyl]ethanone
• 别名: 5-acetyl-1'-{[(trifluoromethyl)thio]acetyl}-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18289837
• LogD (pH = 7.4): 0.25956383
• Log P: 0.27165827
• 摩尔折射率: 87.0709 cm^3
• 极化性: 32.76417 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3