[(1R,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-(piperidin-1-yl)acetate

• ChemBase编号: 184204
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)c1ccccc1)C)COC(=O)CN1CCCCC1
• Canonical SMILES: O=C(CN1CCCCC1)OC[C@]12COC(C([C@H]2C)C(=CC1C)C)c1ccccc1
• InChI: InChI=1S/C25H35NO3/c1-18-14-19(2)25(16-28-22(27)15-26-12-8-5-9-13-26)17-29-24(23(18)20(25)3)21-10-6-4-7-11-21/h4,6-7,10-11,14,19-20,23-24H,5,8-9,12-13,15-17H2,1-3H3/t19?,20-,23?,24?,25+/m1/s1
• InChIKey: HNJMMPWWHNRBHV-RGENEZSMSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-(piperidin-1-yl)acetate
• IUPAC传统名: [(1R,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-(piperidin-1-yl)acetate

登记号

• PubChem SID: 164240114
• PubChem CID: 16395913

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9831812
• LogD (pH = 7.4): 4.1270046
• Log P: 4.2056417
• 摩尔折射率: 116.5704 cm^3
• 极化性: 45.876896 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds