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

• ChemBase编号: 182122
• 分子式: C20H33NO3
• 平均质量: 335.48092
• 单一同位素质量: 335.24604392
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)/C=C/C)C)COC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)/C=C/C
• InChI: InChI=1S/C20H33NO3/c1-6-8-10-21-19(22)24-13-20-12-23-17(9-7-2)18(16(20)5)14(3)11-15(20)4/h7,9,11,15-18H,6,8,10,12-13H2,1-5H3,(H,21,22)/b9-7+/t15?,16-,17?,18?,20-/m1/s1
• InChIKey: KQNWOQWLNRLDSK-IHZUXXJSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238032
• PubChem CID: 16395363

理论计算性质

• Acid pKa: 15.987968
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0712185
• LogD (pH = 7.4): 4.0712185
• Log P: 4.0712185
• 摩尔折射率: 98.67 cm^3
• 极化性: 38.21646 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 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