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

• ChemBase编号: 374899
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(CC2)CC1CC(OCC1)(C)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)CC1CCOC(C1)(C)C)nc[nH]2
• InChI: InChI=1S/C22H38N4O/c1-4-5-10-26-11-6-19-20(24-17-23-19)22(26)8-12-25(13-9-22)16-18-7-14-27-21(2,3)15-18/h17-18H,4-16H2,1-3H3,(H,23,24)
• InChIKey: WYSBGGSVCUWNKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.0458 cm^3
• 极化性: 43.615032 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.955885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8459823
• LogD (pH = 7.4): -0.25714934
• Log P: 2.3066235

Provided by Chembridge

• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.57