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

• ChemBase编号: 527123
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1n(ccn1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1nccn1C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H28N6O/c1-24-12-8-21-17(24)13-25-10-6-20(7-11-25)18-16(22-14-23-18)5-9-26(20)19(27)15-3-2-4-15/h8,12,14-15H,2-7,9-11,13H2,1H3,(H,22,23)
• InChIKey: QHIGFDVAYBOASQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2812889
• LogD (pH = 7.4): 0.10788286
• Log P: 0.21789072
• 摩尔折射率: 103.8842 cm^3
• 极化性: 39.801304 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.45
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3