[(1R,9R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate

• ChemBase编号: 184103
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1occc1)C)COC(=O)NCCC
• Canonical SMILES: CCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1ccco1
• InChI: InChI=1S/C20H29NO4/c1-5-8-21-19(22)25-12-20-11-24-18(16-7-6-9-23-16)17(15(20)4)13(2)10-14(20)3/h6-7,9-10,14-15,17-18H,5,8,11-12H2,1-4H3,(H,21,22)/t14?,15-,17?,18?,20-/m1/s1
• InChIKey: RHJNFYSWNCBAHO-FSYGXFPJSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,9R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate
• IUPAC传统名: [(1R,9R)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate

登记号

• PubChem SID: 164240013
• PubChem CID: 16395887

理论计算性质

• Acid pKa: 15.426853
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2934847
• LogD (pH = 7.4): 3.2934847
• Log P: 3.2934847
• 摩尔折射率: 96.2363 cm^3
• 极化性: 37.556244 Å^3
• 极化表面积: 60.7 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

• 分类: Derivatives & analogs of Natural Compounds