methyl (5S)-3-oxo-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylate

• ChemBase编号: 216908
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: c12c(C[C@H](N3C1CCC3=O)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C3N1C(=O)CC3)[nH]c1c2cccc1
• InChI: InChI=1S/C16H16N2O3/c1-21-16(20)13-8-10-9-4-2-3-5-11(9)17-15(10)12-6-7-14(19)18(12)13/h2-5,12-13,17H,6-8H2,1H3/t12?,13-/m0/s1
• InChIKey: QVCCUGYLVYNCBO-ABLWVSNPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (5S)-3-oxo-1H,2H,3H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylate
• IUPAC传统名: methyl (5S)-3-oxo-1H,2H,5H,6H,11H,11bH-indolo[3,2-g]indolizine-5-carboxylate

登记号

• PubChem SID: 164272818
• PubChem CID: 16407075

理论计算性质

• Acid pKa: 15.279975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3227922
• LogD (pH = 7.4): 1.3227922
• Log P: 1.3227922
• 摩尔折射率: 76.31 cm^3
• 极化性: 30.76989 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2
• 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