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

• ChemBase编号: 718315
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N6O/c1-2-26-14-16(12-24-26)13-25-10-7-21(8-11-25)19-18(22-15-23-19)6-9-27(21)20(28)17-4-3-5-17/h12,14-15,17H,2-11,13H2,1H3,(H,22,23)
• InChIKey: NYNXKLMIAAQAOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6010991
• LogD (pH = 7.4): 0.32206628
• Log P: 0.82418627
• 摩尔折射率: 120.3577 cm^3
• 极化性: 41.63275 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: 0.42
• LOG S: -2.35
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4