1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one

• ChemBase编号: 186084
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1CC3(CC1CC(C3)(C)C)C)c(n2C)C
• InChI: InChI=1S/C23H32N2O2/c1-15-21(18-9-17(27-6)7-8-19(18)24(15)5)20(26)12-25-14-23(4)11-16(25)10-22(2,3)13-23/h7-9,16H,10-14H2,1-6H3
• InChIKey: NPEAVBVVTBDHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one
• IUPAC传统名: 1-(5-methoxy-1,2-dimethylindol-3-yl)-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethanone

登记号

• PubChem SID: 164241994
• PubChem CID: 3553798

理论计算性质

• Acid pKa: 16.925964
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3996588
• LogD (pH = 7.4): 3.17324
• Log P: 3.9979289
• 摩尔折射率: 110.0609 cm^3
• 极化性: 43.831917 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds