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

• ChemBase编号: 181022
• 分子式: C21H37NO3
• 平均质量: 351.52338
• 单一同位素质量: 351.27734405
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCCC)C)COC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)CCCC
• InChI: InChI=1S/C21H37NO3/c1-6-8-10-18-19-15(3)12-16(4)21(13-24-18,17(19)5)14-25-20(23)22-11-9-7-2/h12,16-19H,6-11,13-14H2,1-5H3,(H,22,23)/t16?,17-,18?,19?,21-/m1/s1
• InChIKey: WJHCKHVBUITAAF-NPUISUJTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236932
• PubChem CID: 16395106

理论计算性质

• Acid pKa: 16.019974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7218013
• LogD (pH = 7.4): 4.7218013
• Log P: 4.7218013
• 摩尔折射率: 102.3084 cm^3
• 极化性: 40.299465 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds