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

• ChemBase编号: 222060
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: [C@@]12(C([C@]3(CN(C(N(C1)C3)c1c(cc(cc1)O)O)C2)CC)O)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-3-17-9-18-7-16(2,15(17)22)8-19(10-17)14(18)12-5-4-11(20)6-13(12)21/h4-6,14-15,20-22H,3,7-10H2,1-2H3/t14?,15?,16-,17+
• InChIKey: NWWNKZNDIIUWIG-UCUFBTAOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277970
• PubChem CID: 42648951

理论计算性质

• Acid pKa: 8.096731
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9326568
• LogD (pH = 7.4): 1.7066445
• Log P: 1.8336248
• 摩尔折射率: 84.1899 cm^3
• 极化性: 33.275616 Å^3
• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 2
• 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