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

• ChemBase编号: 755969
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CC1CC(OCC1)(C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CC1CCOC(C1)(C)C)nc[nH]2
• InChI: InChI=1S/C21H34N4O3/c1-20(2)12-16(5-11-28-20)13-24-9-6-21(7-10-24)19-17(22-15-23-19)4-8-25(21)18(26)14-27-3/h15-16H,4-14H2,1-3H3,(H,22,23)
• InChIKey: LLHKKBHFGNXTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2,2-dimethyloxan-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(2,2-dimethyloxan-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5796237
• LogD (pH = 7.4): -2.003795
• Log P: 0.035497222
• 摩尔折射率: 108.8968 cm^3
• 极化性: 42.232838 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.85
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4