3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 202813
• 分子式: C31H37NO5
• 平均质量: 503.62918
• 单一同位素质量: 503.26717329
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1cc(cc(c1)C)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1cc(COc2ccc3c(c2C)oc(=O)c(c3C)CC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)cc(c1)C
• InChI: InChI=1S/C31H37NO5/c1-19-13-20(2)15-23(14-19)18-36-27-9-8-25-21(3)26(30(34)37-29(25)22(27)4)16-28(33)32-12-11-31(35)10-6-5-7-24(31)17-32/h8-9,13-15,24,35H,5-7,10-12,16-18H2,1-4H3/t24-,31-/m0/s1
• InChIKey: OBENKEVCDXEYKG-DLLPINGYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164258723
• PubChem CID: 16400371

理论计算性质

• Acid pKa: 14.286414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.931432
• LogD (pH = 7.4): 4.9314322
• Log P: 4.9314322
• 摩尔折射率: 144.3708 cm^3
• 极化性: 55.568275 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds