6-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 846713
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c12c(N3CCN(CC4(O)CNCCOC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: OC1(CNCCOC1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H23N7O2/c23-15(7-16-1-6-24-9-15)8-21-2-4-22(5-3-21)14-12-13(18-10-17-12)19-11-20-14/h10-11,16,23H,1-9H2,(H,17,18,19,20)
• InChIKey: NMYSUIYGRVIVNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.933608
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.1407857
• LogD (pH = 7.4): -2.9008768
• Log P: -1.4355824
• 摩尔折射率: 90.0286 cm^3
• 极化性: 34.692184 Å^3
• 极化表面积: 102.43 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: 3
• Log P: 0.02
• LOG S: -0.2
• 极化表面积: 102.43 Å^2
• 可自由旋转的化学键: 3