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

• ChemBase编号: 376968
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cn1c(ncc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)Cn1ccnc1C)nc[nH]2)C
• InChI: InChI=1S/C20H30N6O/c1-15(2)12-26-8-4-17-19(23-14-22-17)20(26)5-9-24(10-6-20)18(27)13-25-11-7-21-16(25)3/h7,11,14-15H,4-6,8-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: FIHWRWYOHDBBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• 别名: 5-isobutyl-1'-[(2-methyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3194368
• LogD (pH = 7.4): -0.96529675
• Log P: 0.23782901
• 摩尔折射率: 105.6282 cm^3
• 极化性: 40.45417 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: 1.1
• LOG S: -2.84
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4