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

• ChemBase编号: 346531
• 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(Cc1nc(c[nH]1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1[nH]cc(n1)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H28N6O/c1-14-11-21-17(24-14)12-25-9-6-20(7-10-25)18-16(22-13-23-18)5-8-26(20)19(27)15-3-2-4-15/h11,13,15H,2-10,12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: VXCLSGQTAPKUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[(4-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'-[(4-methyl-1H-imidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(4-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: 12.340592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.39955
• LogD (pH = 7.4): 0.026233241
• Log P: 0.12558483
• 摩尔折射率: 103.579 cm^3
• 极化性: 39.806145 Å^3
• 极化表面积: 80.91 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: 2
• Log P: 0.52
• LOG S: -2.33
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3