[(1R,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate

• ChemBase编号: 181619
• 分子式: C25H37NO3
• 平均质量: 399.56618
• 单一同位素质量: 399.27734405
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCc1ccccc1)C)COC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)CCc1ccccc1
• InChI: InChI=1S/C25H37NO3/c1-5-6-14-26-24(27)29-17-25-16-28-22(13-12-21-10-8-7-9-11-21)23(20(25)4)18(2)15-19(25)3/h7-11,15,19-20,22-23H,5-6,12-14,16-17H2,1-4H3,(H,26,27)/t19?,20-,22?,23?,25-/m1/s1
• InChIKey: HAXPIHGDJPFPIL-IBJKYGLKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237529
• PubChem CID: 16395246

理论计算性质

• Acid pKa: 16.047968
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.4110365
• LogD (pH = 7.4): 5.4110365
• Log P: 5.4110365
• 摩尔折射率: 117.8024 cm^3
• 极化性: 46.14127 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 9
• 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