5-methyl-1'-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 859669
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)c1nnnn1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C18H22N8/c1-24-10-7-15-16(20-13-19-15)18(24)8-11-25(12-9-18)17-21-22-23-26(17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,19,20)
• InChIKey: QGMSLGOHNWDNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(1-phenyl-1,2,3,4-tetrazol-5-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-(1-phenyl-1H-tetrazol-5-yl)-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): -0.18929747
• LogD (pH = 7.4): 1.1752867
• Log P: 1.4765805
• 摩尔折射率: 102.7284 cm^3
• 极化性: 37.919525 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.7
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 2