1-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 415719
• 分子式: C14H20N8O3
• 平均质量: 348.3604
• 单一同位素质量: 348.16583654
• SMILES: n1c(noc1CN1CC(CN(C(=O)Cc2nnn[nH]2)CC1)O)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1nnn[nH]1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C14H20N8O3/c23-10-6-21(8-12-15-14(18-25-12)9-1-2-9)3-4-22(7-10)13(24)5-11-16-19-20-17-11/h9-10,23H,1-8H2,(H,16,17,19,20)
• InChIKey: WYJLOMKDOVFMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1H-tetrazol-5-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 4.86454
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.0390966
• LogD (pH = 7.4): -2.4043205
• Log P: -1.898697
• 摩尔折射率: 89.3109 cm^3
• 极化性: 32.391407 Å^3
• 极化表面积: 137.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 2
• Log P: -1.94
• LOG S: -1.39
• 极化表面积: 137.16 Å^2
• 可自由旋转的化学键: 5