1-cyclobutanecarbonyl-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4-diazepane

• ChemBase编号: 489222
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c12C(C(=O)N3CCN(C(=O)C4CCC4)CCC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N6O2/c24-16(13-5-3-6-13)21-8-4-9-22(12-11-21)17(25)14-7-1-2-10-23-15(14)18-19-20-23/h13-14H,1-12H2
• InChIKey: NXHZLAFDUMBLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1,4-diazepane
• 别名: 9-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32534322
• LogD (pH = 7.4): 0.32534367
• Log P: 0.32534367
• 摩尔折射率: 105.1668 cm^3
• 极化性: 35.082 Å^3
• 极化表面积: 84.22 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: 0
• Log P: -0.17
• LOG S: -2.89
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2