3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 218829
• 分子式: C26H26N2O6
• 平均质量: 462.49444
• 单一同位素质量: 462.17908656
• SMILES: [C@@]12([C@@]3(O[C@H]([C@H]2C(=O)NCc2c(OC)cccc2)C=C3)CN(C1=O)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@@]1(C)C(=O)N(C3)Cc1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C26H26N2O6/c1-25-22(23(29)27-12-17-5-3-4-6-18(17)31-2)20-9-10-26(25,34-20)14-28(24(25)30)13-16-7-8-19-21(11-16)33-15-32-19/h3-11,20,22H,12-15H2,1-2H3,(H,27,29)/t20-,22-,25+,26-/m0/s1
• InChIKey: GXTNLTSNZKIODT-ZNXSLFQVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164274739
• PubChem CID: 40816246

理论计算性质

• Acid pKa: 14.937159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0427852
• LogD (pH = 7.4): 2.0427852
• Log P: 2.0427852
• 摩尔折射率: 122.6267 cm^3
• 极化性: 47.71459 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 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