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

• ChemBase编号: 753282
• 分子式: C16H22N8O3
• 平均质量: 374.39768
• 单一同位素质量: 374.1814866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1cnnn1)nc[nH]2
• InChI: InChI=1S/C16H22N8O3/c1-27-9-14(26)24-5-2-12-15(18-10-17-12)16(24)3-6-22(7-4-16)13(25)8-23-11-19-20-21-23/h10-11H,2-9H2,1H3,(H,17,18)
• InChIKey: OGBOTGRYALSYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-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: 12.349955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2570457
• LogD (pH = 7.4): -2.8145998
• Log P: -2.8025062
• 摩尔折射率: 107.793 cm^3
• 极化性: 35.7219 Å^3
• 极化表面积: 122.13 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: 7
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.1
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 4