1-{1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase编号: 816956
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1n[nH]c(c1)C(C)(C)C)nc[nH]2
• InChI: InChI=1S/C21H32N6O2/c1-20(2,3)17-11-15(24-25-17)12-26-9-6-21(7-10-26)19-16(22-14-23-19)5-8-27(21)18(28)13-29-4/h11,14H,5-10,12-13H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: KWZIXISYADLOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.338299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.179432
• LogD (pH = 7.4): 0.35544467
• Log P: 0.49174508
• 摩尔折射率: 112.8675 cm^3
• 极化性: 43.06408 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.71
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5