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

• ChemBase编号: 463802
• 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(ccn1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1nccn1C)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-22-10-6-19-16(22)17(26)23-8-4-18(5-9-23)15-13(20-12-21-15)3-7-24(18)14(25)11-27-2/h6,10,12H,3-5,7-9,11H2,1-2H3,(H,20,21)
• InChIKey: VOKCEICMDDHWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(1-methyl-1H-imidazole-2-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'-(1-methylimidazole-2-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-2-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): -1.9758061
• LogD (pH = 7.4): -1.5317359
• Log P: -1.5196216
• 摩尔折射率: 98.8167 cm^3
• 极化性: 37.102146 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: -1.18
• LOG S: -2.22
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 3