2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]carboximidoyl]-4-nitrophenol

• ChemBase编号: 209800
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: [N+](=O)(c1cc(/C=N/C2[C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(CC4)CCCC5)C)CC3)CC2)C)c(cc1)O)[O-]
• Canonical SMILES: Oc1ccc(cc1/C=N/C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)[N+](=O)[O-]
• InChI: InChI=1S/C26H36N2O3/c1-25-13-4-3-5-18(25)6-8-20-21-9-11-24(26(21,2)14-12-22(20)25)27-16-17-15-19(28(30)31)7-10-23(17)29/h7,10,15-16,18,20-22,24,29H,3-6,8-9,11-14H2,1-2H3/b27-16+/t18?,20-,21-,22-,24?,25-,26-/m0/s1
• InChIKey: JCAPIYBZNRMVCD-JNLDAQAOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]carboximidoyl]-4-nitrophenol
• IUPAC传统名: 2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]carboximidoyl]-4-nitrophenol

登记号

• PubChem SID: 164265710
• PubChem CID: 16402963

理论计算性质

• Acid pKa: 6.6262083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.2193804
• LogD (pH = 7.4): 5.7026057
• Log P: 6.3345056
• 摩尔折射率: 123.6018 cm^3
• 极化性: 47.421494 Å^3
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds