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

• ChemBase编号: 184105
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1cnccc1)C)COC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1cccnc1
• InChI: InChI=1S/C22H32N2O3/c1-5-6-10-24-21(25)27-14-22-13-26-20(18-8-7-9-23-12-18)19(17(22)4)15(2)11-16(22)3/h7-9,11-12,16-17,19-20H,5-6,10,13-14H2,1-4H3,(H,24,25)/t16?,17-,19?,20?,22-/m1/s1
• InChIKey: VUUHTGJJJVCBFX-BIBZUQKTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240015
• PubChem CID: 16395888

理论计算性质

• Log P: 3.4601343
• 摩尔折射率: 106.2895 cm^3
• 极化性: 41.623512 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.711465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4034088
• LogD (pH = 7.4): 3.4593596

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds