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

• ChemBase编号: 222595
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)O)O)C2)C)O)c1ccccc1
• Canonical SMILES: Oc1cc(ccc1O)C1N2C[C@]3(CN1C[C@@](C2)(C3O)c1ccccc1)C
• InChI: InChI=1S/C21H24N2O3/c1-20-10-22-12-21(19(20)26,15-5-3-2-4-6-15)13-23(11-20)18(22)14-7-8-16(24)17(25)9-14/h2-9,18-19,24-26H,10-13H2,1H3/t18?,19?,20-,21+
• InChIKey: HSIUVDMDRCSOHB-ZAYGCWILSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278505
• PubChem CID: 42649043

理论计算性质

• Acid pKa: 9.205937
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2685797
• LogD (pH = 7.4): 2.5118196
• Log P: 2.5228603
• 摩尔折射率: 99.6839 cm^3
• 极化性: 39.104534 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