2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 842361
• 分子式: C13H23N7O3
• 平均质量: 325.36682
• 单一同位素质量: 325.18623763
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(CN(CC1)C1CCOCC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1nnnc1N)C1CCOCC1
• InChI: InChI=1S/C13H23N7O3/c14-13-15-16-17-20(13)9-12(22)19-4-3-18(7-11(21)8-19)10-1-5-23-6-2-10/h10-11,21H,1-9H2,(H2,14,15,17)
• InChIKey: RCDRVRDQGBMATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(5-amino-1H-tetrazol-1-yl)acetyl]-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.495967
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.2629805
• LogD (pH = 7.4): -3.4952395
• Log P: -2.4956007
• 摩尔折射率: 95.8966 cm^3
• 极化性: 31.368183 Å^3
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.46
• 极化表面积: 122.63 Å^2
• 可自由旋转的化学键: 3