6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 202801
• 分子式: C30H30BrNO5
• 平均质量: 564.4669
• 单一同位素质量: 563.13073507
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H30BrNO5/c1-18-22(9-10-28(33)32-13-12-30(35)11-3-2-4-20(30)16-32)29(34)37-27-15-26-24(14-23(18)27)25(17-36-26)19-5-7-21(31)8-6-19/h5-8,14-15,17,20,35H,2-4,9-13,16H2,1H3/t20-,30-/m0/s1
• InChIKey: YEUWQSYYDWFVSP-WRGVRERRSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 6-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164258711
• PubChem CID: 16400366

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.844032
• LogD (pH = 7.4): 4.844036
• Log P: 4.844036
• 摩尔折射率: 144.3725 cm^3
• 极化性: 58.000988 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4
• 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