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

• ChemBase编号: 212983
• 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)c1c(c(OC)ccc1)O)C2)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1O)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)c1ccccc1)C
• InChI: InChI=1S/C22H24N2O3/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/h3-10,19,25H,11-14H2,1-2H3/t19?,21-,22+
• InChIKey: ZLQIWLVELZFLAF-XDNSSPFJSA-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-one
• IUPAC传统名: (1S,5R,7S)-2-(2-hydroxy-3-methoxyphenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164268893
• PubChem CID: 4966350

理论计算性质

• Acid pKa: 8.53418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5797043
• LogD (pH = 7.4): 3.5054083
• Log P: 3.5883088
• 摩尔折射率: 103.5497 cm^3
• 极化性: 40.551384 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
• 分类: Derivatives & analogs of Natural Compounds