5-methyl-1'-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 615759
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC3(c4c([nH]cn4)CCN3C)CC1)c2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc3n(c1)nnn3)nc[nH]2
• InChI: InChI=1S/C17H20N8O/c1-23-7-4-13-15(19-11-18-13)17(23)5-8-24(9-6-17)16(26)12-2-3-14-20-21-22-25(14)10-12/h2-3,10-11H,4-9H2,1H3,(H,18,19)
• InChIKey: YCURMMVMUQBXGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9301995
• LogD (pH = 7.4): -0.547438
• Log P: -0.22545856
• 摩尔折射率: 108.8562 cm^3
• 极化性: 35.5489 Å^3
• 极化表面积: 95.31 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: -1.3
• LOG S: -1.97
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 1