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

• ChemBase编号: 202495
• 分子式: C29H32BrNO5
• 平均质量: 554.47208
• 单一同位素质量: 553.14638513
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(Br)cccc1)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1Br
• InChI: InChI=1S/C29H32BrNO5/c1-19-23-10-9-22(35-18-20-6-2-3-8-25(20)30)16-26(23)36-28(33)24(19)11-12-27(32)31-15-14-29(34)13-5-4-7-21(29)17-31/h2-3,6,8-10,16,21,34H,4-5,7,11-15,17-18H2,1H3/t21-,29-/m0/s1
• InChIKey: CDCGIXGHTONWNB-LGGPFLRQSA-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-[(2-bromophenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(2-bromophenyl)methoxy]-4-methylchromen-2-one

登记号

• PubChem SID: 164258405
• PubChem CID: 16400191

理论计算性质

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6044846
• LogD (pH = 7.4): 4.6044893
• Log P: 4.6044893
• 摩尔折射率: 141.471 cm^3
• 极化性: 54.855774 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