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

• ChemBase编号: 203599
• 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)OCc1c(ccc(c1)C)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1ccc(c(c1)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C31H37NO5/c1-19-8-9-20(2)23(15-19)18-36-27-11-10-25-21(3)26(30(34)37-29(25)22(27)4)16-28(33)32-14-13-31(35)12-6-5-7-24(31)17-32/h8-11,15,24,35H,5-7,12-14,16-18H2,1-4H3/t24-,31-/m0/s1
• InChIKey: RTPOSLANUKFJHD-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-[(2,5-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-[(2,5-dimethylphenyl)methoxy]-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164259509
• PubChem CID: 16400818

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: 55.568233 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