2-(1H-imidazol-1-yl)-1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one

• ChemBase编号: 864215
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)Cn1cncc1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)Cn1cncc1)nc[nH]2)C
• InChI: InChI=1S/C20H28N6O/c1-16(2)3-8-26-9-4-17-19(23-14-22-17)20(26)5-10-25(11-6-20)18(27)13-24-12-7-21-15-24/h3,7,12,14-15H,4-6,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: UXBZQFAESVANMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• 别名: 1'-(1H-imidazol-1-ylacetyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0595863
• LogD (pH = 7.4): -0.18419804
• Log P: 0.2317072
• 摩尔折射率: 106.5615 cm^3
• 极化性: 40.288174 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: 1.25
• LOG S: -2.95
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4