(1S,1'R,8'S)-11'-oxa-3'-azaspiro[cycloheptane-1,4'-tricyclo[6.2.1.01,6]undecan]-9'-ene-3'-carbaldehyde

• ChemBase编号: 193396
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: [C@]123O[C@@H](C=C3)CC1CC1(N(C2)C=O)CCCCCC1
• Canonical SMILES: O=CN1C[C@@]23C=C[C@H](O2)CC3CC21CCCCCC2
• InChI: InChI=1S/C16H23NO2/c18-12-17-11-16-8-5-14(19-16)9-13(16)10-15(17)6-3-1-2-4-7-15/h5,8,12-14H,1-4,6-7,9-11H2/t13?,14-,16-/m1/s1
• InChIKey: WACYCSFGKQIXLB-IGLHTZBQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249306
• PubChem CID: 16398083

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1852114
• LogD (pH = 7.4): 2.1852283
• Log P: 2.1852286
• 摩尔折射率: 74.1777 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