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

• ChemBase编号: 465840
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1n(ccn1)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1nccn1C)nc[nH]2
• InChI: InChI=1S/C17H24N6O/c1-13(24)23-7-3-14-16(20-12-19-14)17(23)4-8-22(9-5-17)11-15-18-6-10-21(15)2/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,19,20)
• InChIKey: HOJSDXIQSSPPQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5056558
• LogD (pH = 7.4): -1.1164823
• Log P: -1.0064741
• 摩尔折射率: 91.884 cm^3
• 极化性: 35.010174 Å^3
• 极化表面积: 70.05 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: -0.63
• LOG S: -2.37
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2