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

• ChemBase编号: 406940
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1cnnn1)nc[nH]2
• InChI: InChI=1S/C16H24N8O/c1-2-6-23-7-3-13-15(18-11-17-13)16(23)4-8-22(9-5-16)14(25)10-24-12-19-20-21-24/h11-12H,2-10H2,1H3,(H,17,18)
• InChIKey: QMXJGRREVMYHRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2499871
• LogD (pH = 7.4): -1.7001026
• Log P: -0.9759487
• 摩尔折射率: 106.341 cm^3
• 极化性: 35.150696 Å^3
• 极化表面积: 95.83 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: 0.29
• LOG S: -3.27
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4