5-cyclobutanecarbonyl-1'-[(2-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 452409
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccccc1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C23H30N4O/c1-17-5-2-3-6-19(17)15-26-13-10-23(11-14-26)21-20(24-16-25-21)9-12-27(23)22(28)18-7-4-8-18/h2-3,5-6,16,18H,4,7-15H2,1H3,(H,24,25)
• InChIKey: OOQGGERQMNFCRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[(2-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[(2-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(2-methylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69068676
• LogD (pH = 7.4): 1.227017
• Log P: 2.5529397
• 摩尔折射率: 111.7469 cm^3
• 极化性: 42.986183 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: 2.4
• LOG S: -4.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3