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

• ChemBase编号: 180908
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCC)C)COC(=O)Nc1ccccc1
• Canonical SMILES: CCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H31NO3/c1-5-9-19-20-15(2)12-16(3)22(13-25-19,17(20)4)14-26-21(24)23-18-10-7-6-8-11-18/h6-8,10-12,16-17,19-20H,5,9,13-14H2,1-4H3,(H,23,24)/t16?,17-,19?,20?,22-/m1/s1
• InChIKey: GFPXAFZFUGVACR-BIBZUQKTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236818
• PubChem CID: 16395082

理论计算性质

• Acid pKa: 13.043506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.970902
• LogD (pH = 7.4): 4.970901
• Log P: 4.970902
• 摩尔折射率: 105.3922 cm^3
• 极化性: 40.67463 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 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: Derivatives & analogs of Natural Compounds