1-[6-hydroxy-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 313744
• 分子式: C12H18N8O2
• 平均质量: 306.32372
• 单一同位素质量: 306.15527186
• SMILES: n1(nncn1)CC(=O)N1CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1nncn1)Cc1c[nH]cn1
• InChI: InChI=1S/C12H18N8O2/c21-11-5-18(4-10-3-13-8-14-10)1-2-19(6-11)12(22)7-20-16-9-15-17-20/h3,8-9,11,21H,1-2,4-7H2,(H,13,14)
• InChIKey: RCYGXVLXUAQQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(2H-tetrazol-2-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.897536
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.009856
• LogD (pH = 7.4): -2.1720784
• Log P: -2.1209831
• 摩尔折射率: 89.9831 cm^3
• 极化性: 29.285627 Å^3
• 极化表面积: 116.06 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: 2
• Log P: -1.82
• LOG S: -1.19
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 4