1-[(1'R,6'R,8'S)-11'-oxa-3'-azaspiro[cyclohexane-1,4'-tricyclo[6.2.1.01,6]undecan]-9'-en-3'-yl]ethan-1-one

• ChemBase编号: 189385
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: N1(C2(C[C@H]3[C@@]4(C1)O[C@@H](C=C4)C3)CCCCC2)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@@]23C=C[C@H](O2)C[C@H]3CC21CCCCC2
• InChI: InChI=1S/C16H23NO2/c1-12(18)17-11-16-8-5-14(19-16)9-13(16)10-15(17)6-3-2-4-7-15/h5,8,13-14H,2-4,6-7,9-11H2,1H3/t13-,14+,16+/m0/s1
• InChIKey: JNJDVHLGVVODSS-SQWLQELKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1'R,6'R,8'S)-11'-oxa-3'-azaspiro[cyclohexane-1,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-en-3'-yl]ethan-1-one
• IUPAC传统名: 1-[(1'R,6'R,8'S)-11'-oxa-3'-azaspiro[cyclohexane-1,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-en-3'-yl]ethanone

登记号

• PubChem SID: 164245295
• PubChem CID: 11436926

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7893492
• LogD (pH = 7.4): 1.7893584
• Log P: 1.7893585
• 摩尔折射率: 74.0672 cm^3
• 极化性: 28.942505 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 0
• 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