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)propan-1-one

• ChemBase编号: 454272
• 分子式: C19H22N8O2
• 平均质量: 394.43038
• 单一同位素质量: 394.18657198
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc3n(nnn3)cc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccn3c(c1)nnn3)nc[nH]2
• InChI: InChI=1S/C19H22N8O2/c1-2-16(28)26-7-4-14-17(21-12-20-14)19(26)5-9-25(10-6-19)18(29)13-3-8-27-15(11-13)22-23-24-27/h3,8,11-12H,2,4-7,9-10H2,1H3,(H,20,21)
• InChIKey: NWLCWYCVKNMBTF-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)propan-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)propan-1-one
• 别名: 5-propionyl-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: 12.349973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7525834
• LogD (pH = 7.4): -0.31012273
• Log P: -0.29802838
• 摩尔折射率: 117.7543 cm^3
• 极化性: 39.032085 Å^3
• 极化表面积: 112.38 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: 6
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.34
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 2