[(1s,4s)-1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl]methyl N-cyclohexylcarbamate

• ChemBase编号: 187920
• 分子式: C18H31NO3
• 平均质量: 309.44364
• 单一同位素质量: 309.23039386
• SMILES: [C@@]12(C(C[C@](OC2)(CC1C)C)C)COC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)OC[C@]12CO[C@@](CC1C)(CC2C)C
• InChI: InChI=1S/C18H31NO3/c1-13-9-17(3)10-14(2)18(13,12-22-17)11-21-16(20)19-15-7-5-4-6-8-15/h13-15H,4-12H2,1-3H3,(H,19,20)/t13?,14?,17-,18-
• InChIKey: ZMDXDZFDQRGJIR-JCZKHZJWSA-N

名称和登记号

名称

• IUPAC标准名: [(1s,4s)-1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl]methyl N-cyclohexylcarbamate
• IUPAC传统名: [(1s,4s)-1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl]methyl N-cyclohexylcarbamate

登记号

• PubChem SID: 164243830
• PubChem CID: 3724806

理论计算性质

• Acid pKa: 15.362706
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4530623
• LogD (pH = 7.4): 3.4530623
• Log P: 3.4530623
• 摩尔折射率: 85.813 cm^3
• 极化性: 34.291927 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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