7-hydroxy-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 227297
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: c12c(CN3C4CC(C3)(CC(C4)(C)C)C)c(ccc2c2c(c(=O)o1)CCC2)O
• Canonical SMILES: Oc1ccc2c(c1CN1CC3(CC1CC(C3)(C)C)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H29NO3/c1-22(2)9-14-10-23(3,12-22)13-24(14)11-18-19(25)8-7-16-15-5-4-6-17(15)21(26)27-20(16)18/h7-8,14,25H,4-6,9-13H2,1-3H3
• InChIKey: XOKFJDHQQIGDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-hydroxy-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164283207
• PubChem CID: 71754427

理论计算性质

• Acid pKa: 6.590067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8467262
• LogD (pH = 7.4): 2.8700454
• Log P: 2.9143586
• 摩尔折射率: 106.0851 cm^3
• 极化性: 41.419086 Å^3
• 极化表面积: 49.77 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