N-[(1S,2S,7R,10R,11S,14E,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]hydroxylamine

• ChemBase编号: 210757
• 分子式: C19H31NO
• 平均质量: 289.45554
• 单一同位素质量: 289.24056462
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)CCCC4)C)CC2)CC/C/1=N\O)C
• Canonical SMILES: O/N=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2
• InChI: InChI=1S/C19H31NO/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20-21)19(15,2)12-10-16(14)18/h13-16,21H,3-12H2,1-2H3/b20-17+/t13-,14+,15+,16+,18+,19+/m1/s1
• InChIKey: XPZHAZFQUFNMAU-JYOSKFQKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S,7R,10R,11S,14E,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]hydroxylamine
• IUPAC传统名: N-[(1S,2S,7R,10R,11S,14E,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]hydroxylamine

登记号

• PubChem SID: 164266667
• PubChem CID: 13847121

理论计算性质

• Acid pKa: 11.519101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.163152
• LogD (pH = 7.4): 5.163446
• Log P: 5.1634827
• 摩尔折射率: 85.9611 cm^3
• 极化性: 34.2361 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds