(1R,9S)-11-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 199734
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)CN1C[C@@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)CN1C[C@@H]3C[C@H](C1)c1n(C3)c(=O)ccc1)c(n2C)C
• InChI: InChI=1S/C24H27N3O3/c1-15-24(19-10-18(30-3)7-8-21(19)25(15)2)22(28)14-26-11-16-9-17(13-26)20-5-4-6-23(29)27(20)12-16/h4-8,10,16-17H,9,11-14H2,1-3H3/t16?,17-/m1/s1
• InChIKey: PYLRODCXSXGOFG-ZYMOGRSISA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164255644
• PubChem CID: 1756042

理论计算性质

• Acid pKa: 16.944952
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07246763
• LogD (pH = 7.4): 1.4576951
• Log P: 1.6997448
• 摩尔折射率: 119.7208 cm^3
• 极化性: 45.640274 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4
• 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