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

• ChemBase编号: 722437
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CC1CCCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CC1CCCCC1)nc[nH]2
• InChI: InChI=1S/C21H32N4O3/c1-28-14-19(27)25-10-7-17-20(23-15-22-17)21(25)8-11-24(12-9-21)18(26)13-16-5-3-2-4-6-16/h15-16H,2-14H2,1H3,(H,22,23)
• InChIKey: MQTMBHAYBFJOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-cyclohexylacetyl)-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-cyclohexylacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(cyclohexylacetyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008983365
• LogD (pH = 7.4): 0.43346316
• Log P: 0.44555673
• 摩尔折射率: 106.5948 cm^3
• 极化性: 41.23551 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.68
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4