7-{2-[6-(acetyloxy)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]-2-oxoacetyl}-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-en-6-yl acetate

• ChemBase编号: 184954
• 分子式: C26H34N4O6
• 平均质量: 498.57136
• 单一同位素质量: 498.24783483
• SMILES: N1(C2(C(C3C(C3C2)(C)C)C(=N1)C)OC(=O)C)C(=O)C(=O)N1C2(C(C3C(C3C2)(C)C)C(=N1)C)OC(=O)C
• Canonical SMILES: CC(=O)OC12CC3C(C2C(=NN1C(=O)C(=O)N1N=C(C2C1(OC(=O)C)CC1C2C1(C)C)C)C)C3(C)C
• InChI: InChI=1S/C26H34N4O6/c1-11-17-19-15(23(19,5)6)9-25(17,35-13(3)31)29(27-11)21(33)22(34)30-26(36-14(4)32)10-16-20(24(16,7)8)18(26)12(2)28-30/h15-20H,9-10H2,1-8H3
• InChIKey: KGCLMHWKCYITGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[6-(acetyloxy)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-7-yl]-2-oxoacetyl}-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-6-yl acetate
• IUPAC传统名: 7-{2-[6-(acetyloxy)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-7-yl]-2-oxoacetyl}-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-6-yl acetate

登记号

• PubChem SID: 164240864
• PubChem CID: 2871314

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1537695
• LogD (pH = 7.4): 2.1537745
• Log P: 2.1537745
• 摩尔折射率: 125.7848 cm^3
• 极化性: 49.7734 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 5
• 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