2-(2-ethyl-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: 767153
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H32N6O/c1-4-18-22-8-12-26(18)14-19(28)25-10-6-21(7-11-25)20-17(23-15-24-20)5-9-27(21)13-16(2)3/h8,12,15-16H,4-7,9-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: ZBCWRZLQOUTING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-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-ethylimidazol-1-yl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• 别名: 1'-[(2-ethyl-1H-imidazol-1-yl)acetyl]-5-isobutyl-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): -2.5980163
• LogD (pH = 7.4): -0.22162868
• Log P: 0.93836486
• 摩尔折射率: 110.2551 cm^3
• 极化性: 42.293503 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.4
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5