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

• ChemBase编号: 217650
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C23H29NO4/c1-14-17-6-5-16(25)9-19(17)28-21(27)18(14)7-8-20(26)24-13-23(4)11-15(24)10-22(2,3)12-23/h5-6,9,15,25H,7-8,10-13H2,1-4H3
• InChIKey: IXFFTBVAEBITSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-methyl-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-methyl-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: 164273560
• PubChem CID: 16407649

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5929604
• LogD (pH = 7.4): 3.4438848
• Log P: 3.5952532
• 摩尔折射率: 107.2266 cm^3
• 极化性: 41.835907 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