(1S,9R)-11-(5,6-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 214542
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n12c([C@@H]3CN(C(=O)c4[nH]c5c(c4)cc(c(c5)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc2[nH]c(cc2cc1OC)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O4/c1-28-19-8-14-7-17(23-16(14)9-20(19)29-2)22(27)24-10-13-6-15(12-24)18-4-3-5-21(26)25(18)11-13/h3-5,7-9,13,15,23H,6,10-12H2,1-2H3
• InChIKey: WUVJTPYFDIRIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(5,6-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(5,6-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164270452
• PubChem CID: 7096957

理论计算性质

• Acid pKa: 12.645222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8876828
• LogD (pH = 7.4): 0.8876815
• Log P: 0.8876837
• 摩尔折射率: 111.0551 cm^3
• 极化性: 42.203598 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 3
• 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