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

• ChemBase编号: 670917
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1n(ccn1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1nccn1C(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H30N6O/c1-15(2)26-12-8-22-18(26)13-25-10-6-21(7-11-25)19-17(23-14-24-19)5-9-27(21)20(28)16-3-4-16/h8,12,14-16H,3-7,9-11,13H2,1-2H3,(H,23,24)
• InChIKey: HBLGCSGEGXKADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(1-isopropylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1-isopropyl-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): -1.0794021
• LogD (pH = 7.4): 0.40512007
• Log P: 0.54670507
• 摩尔折射率: 108.4506 cm^3
• 极化性: 41.639957 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.52
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4