4-(9H-purin-6-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 377138
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12c(N3CC(CN4CCCC4)(O)COCC3)ncnc1[nH]cn2
• Canonical SMILES: OC1(COCCN(C1)c1ncnc2c1nc[nH]2)CN1CCCC1
• InChI: InChI=1S/C15H22N6O2/c22-15(7-20-3-1-2-4-20)8-21(5-6-23-9-15)14-12-13(17-10-16-12)18-11-19-14/h10-11,22H,1-9H2,(H,16,17,18,19)
• InChIKey: XOKQNUYWAMHPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(9H-purin-6-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(9H-purin-6-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(9H-purin-6-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 9.931164
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4554534
• LogD (pH = 7.4): -1.8958377
• Log P: -0.492306
• 摩尔折射率: 86.8142 cm^3
• 极化性: 33.162815 Å^3
• 极化表面积: 90.4 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: 6
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.37
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 3