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

• ChemBase编号: 218400
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C24H31NO4/c1-14-17-6-8-19(26)15(2)21(17)29-22(28)18(14)7-9-20(27)25-13-24(5)11-16(25)10-23(3,4)12-24/h6,8,16,26H,7,9-13H2,1-5H3
• InChIKey: OKXZSMGKPOCNGM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274310
• PubChem CID: 16408368

理论计算性质

• Acid pKa: 8.221923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1078434
• LogD (pH = 7.4): 4.0481014
• Log P: 4.1086745
• 摩尔折射率: 112.2678 cm^3
• 极化性: 43.60145 Å^3
• 极化表面积: 66.84 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

• 分类: Derivatives & analogs of Natural Compounds