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

• ChemBase编号: 222715
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [C@@]12(C([C@]3(CN(C(N(C1)C3)c1c(c(OC)ccc1)O)C2)C)O)c1ccccc1
• Canonical SMILES: COc1cccc(c1O)C1N2C[C@]3(CN1C[C@@](C2)(C3O)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-21-11-23-13-22(20(21)26,15-7-4-3-5-8-15)14-24(12-21)19(23)16-9-6-10-17(27-2)18(16)25/h3-10,19-20,25-26H,11-14H2,1-2H3/t19?,20?,21-,22+
• InChIKey: SKJBQIFBNOCULN-JQBYJRRVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278625
• PubChem CID: 42649067

理论计算性质

• Acid pKa: 8.533654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6835191
• LogD (pH = 7.4): 2.5886874
• Log P: 2.6687543
• 摩尔折射率: 104.1662 cm^3
• 极化性: 41.01966 Å^3
• 极化表面积: 56.17 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