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

• ChemBase编号: 222326
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: [C@]12(C([C@]3(CN(C(N(C2)C3)c2c(O)cccc2)C1)C)O)c1ccccc1
• Canonical SMILES: Oc1ccccc1C1N2C[C@]3(CN1C[C@@](C2)(C3O)c1ccccc1)C
• InChI: InChI=1S/C21H24N2O2/c1-20-11-22-13-21(19(20)25,15-7-3-2-4-8-15)14-23(12-20)18(22)16-9-5-6-10-17(16)24/h2-10,18-19,24-25H,11-14H2,1H3/t18?,19?,20-,21+
• InChIKey: TVCINLRBECBVSU-ZAYGCWILSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-2-(2-hydroxyphenyl)-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-hydroxyphenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

登记号

• PubChem SID: 164278236
• PubChem CID: 42648996

理论计算性质

• Acid pKa: 8.114604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5142775
• LogD (pH = 7.4): 2.6234126
• Log P: 2.563004
• 摩尔折射率: 97.703 cm^3
• 极化性: 38.510365 Å^3
• 极化表面积: 46.94 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