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

• ChemBase编号: 203164
• 分子式: C32H39NO5
• 平均质量: 517.65576
• 单一同位素质量: 517.28282335
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(cc(c1)C)C)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Cc1cc(COc2ccc3c(c2C)oc(=O)c(c3C)CCC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)cc(c1)C
• InChI: InChI=1S/C32H39NO5/c1-20-15-21(2)17-24(16-20)19-37-28-10-8-26-22(3)27(31(35)38-30(26)23(28)4)9-11-29(34)33-14-13-32(36)12-6-5-7-25(32)18-33/h8,10,15-17,25,36H,5-7,9,11-14,18-19H2,1-4H3/t25-,32-/m0/s1
• InChIKey: XYJOCHDMPQDHTH-UKJJDJLKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259074
• PubChem CID: 16400572

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.375996
• LogD (pH = 7.4): 5.376001
• Log P: 5.376001
• 摩尔折射率: 148.9718 cm^3
• 极化性: 57.409817 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 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