2-hydroxy-5,5-dimethyl-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinolin-3-one

• ChemBase编号: 189645
• 分子式: C14H17NO2
• 平均质量: 231.29028
• 单一同位素质量: 231.12592879
• SMILES: N12C(CC(C1=O)O)c1c(CC2(C)C)cccc1
• Canonical SMILES: O=C1C(O)CC2N1C(C)(C)Cc1c2cccc1
• InChI: InChI=1S/C14H17NO2/c1-14(2)8-9-5-3-4-6-10(9)11-7-12(16)13(17)15(11)14/h3-6,11-12,16H,7-8H2,1-2H3
• InChIKey: JARCDROXSKEJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5,5-dimethyl-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinolin-3-one
• IUPAC传统名: 2-hydroxy-5,5-dimethyl-1H,2H,6H,10bH-pyrrolo[2,1-a]isoquinolin-3-one

登记号

• PubChem SID: 164245555
• PubChem CID: 589128

理论计算性质

• Acid pKa: 13.103971
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2214872
• LogD (pH = 7.4): 1.2214863
• Log P: 1.2214873
• 摩尔折射率: 65.2526 cm^3
• 极化性: 25.422953 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 0
• 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