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

• ChemBase编号: 181199
• 分子式: C19H33NO3
• 平均质量: 323.47022
• 单一同位素质量: 323.24604392
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCC)C)COC(=O)NCCC
• Canonical SMILES: CCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)CCC
• InChI: InChI=1S/C19H33NO3/c1-6-8-16-17-13(3)10-14(4)19(11-22-16,15(17)5)12-23-18(21)20-9-7-2/h10,14-17H,6-9,11-12H2,1-5H3,(H,20,21)/t14?,15-,16?,17?,19-/m1/s1
• InChIKey: WLQOPAUMPGYQCV-YZPQZGRSSA-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-propylcarbamate
• IUPAC传统名: [(1R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate

登记号

• PubChem SID: 164237109
• PubChem CID: 16395148

理论计算性质

• Acid pKa: 16.000385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8326638
• LogD (pH = 7.4): 3.8326638
• Log P: 3.8326638
• 摩尔折射率: 93.1064 cm^3
• 极化性: 36.616043 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