[(1R,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 4-bromo-1-ethyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 189469
• 分子式: C25H31BrN2O4
• 平均质量: 503.42864
• 单一同位素质量: 502.14671948
• SMILES: c1(c(cn(n1)CC)Br)C(=O)OC[C@@]12C([C@H](C(=CC1C)C)C(OC2)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@]2(C([C@@H]1C(=CC2C)C)C)COC(=O)c1nn(cc1Br)CC
• InChI: InChI=1S/C25H31BrN2O4/c1-6-28-12-20(26)22(27-28)24(29)32-14-25-13-31-23(18-7-9-19(30-5)10-8-18)21(17(25)4)15(2)11-16(25)3/h7-12,16-17,21,23H,6,13-14H2,1-5H3/t16?,17?,21-,23?,25+/m0/s1
• InChIKey: XLECNXKQHXFGJN-ZQAHMBDTSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 4-bromo-1-ethyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: [(1R,5R)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate

登记号

• PubChem SID: 164245379
• PubChem CID: 16397334

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.099551
• LogD (pH = 7.4): 5.099551
• Log P: 5.099551
• 摩尔折射率: 139.0359 cm^3
• 极化性: 49.301308 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds