5-cyclobutanecarbonyl-1'-[(3,4-dimethylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 785868
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc(c(c1)C)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C24H32N4O/c1-17-6-7-19(14-18(17)2)15-27-12-9-24(10-13-27)22-21(25-16-26-22)8-11-28(24)23(29)20-4-3-5-20/h6-7,14,16,20H,3-5,8-13,15H2,1-2H3,(H,25,26)
• InChIKey: BCNCBEYKTYVYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[(3,4-dimethylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(3,4-dimethylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08657965
• LogD (pH = 7.4): 1.8648461
• Log P: 3.066361
• 摩尔折射率: 116.7881 cm^3
• 极化性: 44.751072 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3