1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 851479
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCn1cnnn1)nc[nH]2
• InChI: InChI=1S/C17H24N8O2/c1-2-14(26)25-8-3-13-16(19-11-18-13)17(25)5-9-23(10-6-17)15(27)4-7-24-12-20-21-22-24/h11-12H,2-10H2,1H3,(H,18,19)
• InChIKey: MAPZOJCMRANJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 5-propionyl-1'-[3-(1H-tetrazol-1-yl)propanoyl]-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): -2.1453912
• LogD (pH = 7.4): -1.7029305
• Log P: -1.6908361
• 摩尔折射率: 110.6659 cm^3
• 极化性: 36.80402 Å^3
• 极化表面积: 112.9 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.78
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4