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

• ChemBase编号: 188984
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C2(C[C@H]3[C@@]4(C1)O[C@@H](C=C4)C3)CCN(CC2)CC)C(=O)C
• Canonical SMILES: CCN1CCC2(CC1)C[C@@H]1C[C@H]3O[C@@]1(CN2C(=O)C)C=C3
• InChI: InChI=1S/C17H26N2O2/c1-3-18-8-6-16(7-9-18)11-14-10-15-4-5-17(14,21-15)12-19(16)13(2)20/h4-5,14-15H,3,6-12H2,1-2H3/t14-,15+,17+/m0/s1
• InChIKey: ILVPOFGJZSFGPB-ZMSDIMECSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244894
• PubChem CID: 875878

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7264874
• LogD (pH = 7.4): -1.0584573
• Log P: 0.37370208
• 摩尔折射率: 83.2527 cm^3
• 极化性: 32.310776 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 1
• 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