1-(1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 696667
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cc3n(nnn3)cc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccn3c(c1)nnn3)nc[nH]2
• InChI: InChI=1S/C18H20N8O2/c1-12(27)25-6-3-14-16(20-11-19-14)18(25)4-8-24(9-5-18)17(28)13-2-7-26-15(10-13)21-22-23-26/h2,7,10-11H,3-6,8-9H2,1H3,(H,19,20)
• InChIKey: HFDVIYKHACKMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-(1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-acetyl-1'-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.453121
• LogD (pH = 7.4): -1.0106586
• Log P: -0.99856424
• 摩尔折射率: 113.1274 cm^3
• 极化性: 37.203663 Å^3
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.79
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 1