3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase编号: 203352
• 分子式: C29H31BrFNO5
• 平均质量: 572.4625432
• 单一同位素质量: 571.13696332
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(cc(cc1)Br)F)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc(c(c1)F)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C29H31BrFNO5/c1-18-23-8-7-22(36-17-19-5-6-21(30)14-25(19)31)15-26(23)37-28(34)24(18)9-10-27(33)32-13-12-29(35)11-3-2-4-20(29)16-32/h5-8,14-15,20,35H,2-4,9-13,16-17H2,1H3/t20-,29-/m0/s1
• InChIKey: ZHEFUKOOFJJRQI-WRONEBCDSA-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-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-bromo-2-fluorophenyl)methoxy]-4-methylchromen-2-one

登记号

• PubChem SID: 164259262
• PubChem CID: 16400685

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7471867
• LogD (pH = 7.4): 4.747191
• Log P: 4.747191
• 摩尔折射率: 141.6874 cm^3
• 极化性: 54.59565 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