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

• ChemBase编号: 203723
• 分子式: C30H33BrFNO5
• 平均质量: 586.4891232
• 单一同位素质量: 585.15261338
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(cc(cc1)Br)F)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc(c(c1)F)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H33BrFNO5/c1-18-23-8-10-26(37-17-20-6-7-22(31)15-25(20)32)19(2)28(23)38-29(35)24(18)9-11-27(34)33-14-13-30(36)12-4-3-5-21(30)16-33/h6-8,10,15,21,36H,3-5,9,11-14,16-17H2,1-2H3/t21-,30-/m0/s1
• InChIKey: WVNHDBSRDQBGLZ-JRPXNJEYSA-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]-4,8-dimethyl-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]-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164259633
• PubChem CID: 16400890

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.260608
• LogD (pH = 7.4): 5.2606125
• Log P: 5.2606125
• 摩尔折射率: 146.7286 cm^3
• 极化性: 56.351276 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