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

• ChemBase编号: 222587
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)C(CO)(C)C)C2)C)O)c1ccccc1
• Canonical SMILES: OCC(C1N2C[C@]3(CN1C[C@@](C2)(C3O)c1ccccc1)C)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-17(2,13-22)16-20-9-18(3)10-21(16)12-19(11-20,15(18)23)14-7-5-4-6-8-14/h4-8,15-16,22-23H,9-13H2,1-3H3/t15?,16?,18-,19+
• InChIKey: XJQMIFWZLDUIFH-JVPGXQPFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278497
• PubChem CID: 42649042

理论计算性质

• Acid pKa: 14.021122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98352194
• LogD (pH = 7.4): 1.7215759
• Log P: 1.7470506
• 摩尔折射率: 91.0265 cm^3
• 极化性: 36.295578 Å^3
• 极化表面积: 46.94 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