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

• ChemBase编号: 210104
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@]12(C([C@]3(CN(C(N(C2)C3)c2c(cc(cc2)O)O)C1)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1O)O)CC
• InChI: InChI=1S/C18H26N2O3/c1-3-17-8-19-10-18(4-2,16(17)23)11-20(9-17)15(19)13-6-5-12(21)7-14(13)22/h5-7,15-16,21-23H,3-4,8-11H2,1-2H3/t15?,16?,17-,18+
• InChIKey: MGGLVAWJUXHLPV-OWCVQMPJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266014
• PubChem CID: 1789862

理论计算性质

• Acid pKa: 8.107344
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2037344
• LogD (pH = 7.4): 2.1280391
• Log P: 2.104081
• 摩尔折射率: 88.7909 cm^3
• 极化性: 35.11577 Å^3
• 极化表面积: 67.17 Å^2
• 可自由旋转的化学键: 3
• 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