(1S,9R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase编号: 188967
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: n12c([C@@H]3CN(C(=O)NCCc4cc(c(cc4)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H27N3O4/c1-28-19-7-6-15(11-20(19)29-2)8-9-23-22(27)24-12-16-10-17(14-24)18-4-3-5-21(26)25(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,23,27)
• InChIKey: BGHBHMZSUDISEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC传统名: (1S,9R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

登记号

• PubChem SID: 164244877
• PubChem CID: 7078669

理论计算性质

• Acid pKa: 15.056365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91801053
• LogD (pH = 7.4): 0.91801095
• Log P: 0.918011
• 摩尔折射率: 112.3616 cm^3
• 极化性: 42.046696 Å^3
• 极化表面积: 71.11 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