(5S,7R)-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 217663
• 分子式: C24H24N2O6
• 平均质量: 436.45716
• 单一同位素质量: 436.1634365
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)Nc1cc(c(cc1)OC)OC)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)[C@H]([C@H](O3)C=C2)C(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H24N2O6/c1-29-16-7-5-15(6-8-16)26-13-24-11-10-18(32-24)20(21(24)23(26)28)22(27)25-14-4-9-17(30-2)19(12-14)31-3/h4-12,18,20-21H,13H2,1-3H3,(H,25,27)/t18-,20+,21+,24-/m1/s1
• InChIKey: NKGOUZCCDHHQKG-KDNSLJGTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,7R)-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (7R)-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164273573
• PubChem CID: 40854771

理论计算性质

• Acid pKa: 12.981003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7747755
• LogD (pH = 7.4): 1.7747744
• Log P: 1.7747755
• 摩尔折射率: 117.396 cm^3
• 极化性: 44.748253 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