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

• ChemBase编号: 188711
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(C2(C[C@H]3[C@@]4(C1)O[C@@H](C=C4)C3)CCCCCC2)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@@]23C=C[C@H](O2)C[C@H]3CC21CCCCCC2
• InChI: InChI=1S/C17H25NO2/c1-13(19)18-12-17-9-6-15(20-17)10-14(17)11-16(18)7-4-2-3-5-8-16/h6,9,14-15H,2-5,7-8,10-12H2,1H3/t14-,15+,17+/m0/s1
• InChIKey: RCFHJSCTPLCRAN-ZMSDIMECSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244621
• PubChem CID: 1426476

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.233918
• LogD (pH = 7.4): 2.233927
• Log P: 2.2339272
• 摩尔折射率: 78.6682 cm^3
• 极化性: 30.783161 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