methyl 2-[7-hydroxy-4-methyl-2-oxo-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-2H-chromen-3-yl]acetate

• ChemBase编号: 227727
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c12c(CN3C4CC(C3)(CC(C4)(C)C)C)c(ccc2c(c(c(=O)o1)CC(=O)OC)C)O
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN1CC2(CC1CC(C2)(C)C)C)O
• InChI: InChI=1S/C24H31NO5/c1-14-16-6-7-19(26)18(21(16)30-22(28)17(14)8-20(27)29-5)11-25-13-24(4)10-15(25)9-23(2,3)12-24/h6-7,15,26H,8-13H2,1-5H3
• InChIKey: FMZMZERQRMDNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-hydroxy-4-methyl-2-oxo-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-[7-hydroxy-4-methyl-2-oxo-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)chromen-3-yl]acetate

登记号

• PubChem SID: 164283637
• PubChem CID: 71754848

理论计算性质

• Acid pKa: 6.5894375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1366613
• LogD (pH = 7.4): 2.159538
• Log P: 2.2037933
• 摩尔折射率: 114.3218 cm^3
• 极化性: 44.760197 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 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