2-methoxy-1-[1'-(1-methyl-1H-imidazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 623779
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1n(cnc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cncn1C)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-22-12-19-9-14(22)17(26)23-7-4-18(5-8-23)16-13(20-11-21-16)3-6-24(18)15(25)10-27-2/h9,11-12H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: KBNRJOGGTQKCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(1-methyl-1H-imidazole-5-carbonyl)-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-methylimidazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-[(1-methyl-1H-imidazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.54257
• LogD (pH = 7.4): -1.9910207
• Log P: -1.9771653
• 摩尔折射率: 99.217 cm^3
• 极化性: 37.097958 Å^3
• 极化表面积: 96.35 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: 5
• 质子供体: 1
• Log P: -1.44
• LOG S: -2.0
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 3