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

• ChemBase编号: 184021
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C12([C@H](CC(OC2)(CC1C)C)C)COC(=O)Nc1ccccc1
• Canonical SMILES: CC1CC2(C)OCC1(COC(=O)Nc1ccccc1)[C@H](C2)C
• InChI: InChI=1S/C18H25NO3/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/h4-8,13-14H,9-12H2,1-3H3,(H,19,20)/t13-,14?,17?,18?/m0/s1
• InChIKey: SDCHRXKTPFRXAD-XSJWZJLZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239931
• PubChem CID: 16395862

理论计算性质

• Acid pKa: 13.043536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6713603
• LogD (pH = 7.4): 3.6713593
• Log P: 3.6713603
• 摩尔折射率: 86.3572 cm^3
• 极化性: 33.548008 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

• 分类: Derivatives & analogs of Natural Compounds