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

• ChemBase编号: 409001
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1nc(ccc1)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccc(n1)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C22H29N5O/c1-16-4-2-7-18(25-16)14-26-12-9-22(10-13-26)20-19(23-15-24-20)8-11-27(22)21(28)17-5-3-6-17/h2,4,7,15,17H,3,5-6,8-14H2,1H3,(H,23,24)
• InChIKey: NXNZZMPLDDPFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[(6-methylpyridin-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[(6-methylpyridin-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(6-methylpyridin-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: 12.34998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93106514
• LogD (pH = 7.4): 0.79443645
• Log P: 1.0346879
• 摩尔折射率: 108.6181 cm^3
• 极化性: 42.084213 Å^3
• 极化表面积: 65.12 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: 0.91
• LOG S: -1.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3