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

• ChemBase编号: 211385
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)O)OC)C2)C)c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C
• InChI: InChI=1S/C22H24N2O3/c1-21-11-23-13-22(20(21)26,16-6-4-3-5-7-16)14-24(12-21)19(23)15-8-9-17(25)18(10-15)27-2/h3-10,19,25H,11-14H2,1-2H3/t19?,21-,22+
• InChIKey: PSKQRHYSWYNLPY-XDNSSPFJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267295
• PubChem CID: 4838233

理论计算性质

• Acid pKa: 9.907012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1997275
• LogD (pH = 7.4): 3.5791285
• Log P: 3.5883088
• 摩尔折射率: 103.5497 cm^3
• 极化性: 40.55104 Å^3
• 极化表面积: 53.01 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

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds