4-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]benzene-1,3-diol

• ChemBase编号: 185280
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1c(cc(cc1)O)O)C2)C)O)C
• Canonical SMILES: Oc1ccc(c(c1)O)C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C
• InChI: InChI=1S/C16H22N2O3/c1-15-6-17-8-16(2,14(15)21)9-18(7-15)13(17)11-4-3-10(19)5-12(11)20/h3-5,13-14,19-21H,6-9H2,1-2H3/t13?,14?,15-,16+
• InChIKey: JIPOSNULJFEEAD-STONLHKKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzene-1,3-diol
• IUPAC传统名: 4-[(5s,7s)-6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzene-1,3-diol

登记号

• PubChem SID: 164241190
• PubChem CID: 817040

理论计算性质

• Acid pKa: 8.089919
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6487571
• LogD (pH = 7.4): 1.2773372
• Log P: 1.3890562
• 摩尔折射率: 79.5889 cm^3
• 极化性: 31.436172 Å^3
• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds