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

• ChemBase编号: 188925
• 分子式: C15H21NO2
• 平均质量: 247.33274
• 单一同位素质量: 247.15722892
• SMILES: N1(C2(C[C@H]3[C@@]4(C1)O[C@@H](C=C4)C3)CCCC2)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@@]23C=C[C@H](O2)C[C@H]3CC21CCCC2
• InChI: InChI=1S/C15H21NO2/c1-11(17)16-10-15-7-4-13(18-15)8-12(15)9-14(16)5-2-3-6-14/h4,7,12-13H,2-3,5-6,8-10H2,1H3/t12-,13+,15+/m0/s1
• InChIKey: QLOISECRUXBCQN-GZBFAFLISA-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[cyclopentane-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[cyclopentane-1,4'-tricyclo[6.2.1.0^1,^6]undecan]-9'-en-3'-yl]ethanone

登记号

• PubChem SID: 164244835
• PubChem CID: 1426693

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3447806
• LogD (pH = 7.4): 1.3447897
• Log P: 1.3447899
• 摩尔折射率: 69.4662 cm^3
• 极化性: 27.10261 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