2-hydroxy-5,5-dimethyl-1-(piperidine-1-carbonyl)-2-(prop-2-en-1-yl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinolin-3-one

• ChemBase编号: 182976
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(=C2N(C(=O)C1(O)CC=C)C(Cc1c2cccc1)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCC1(O)C(=O)N2C(=C1C(=O)N1CCCCC1)c1ccccc1CC2(C)C
• InChI: InChI=1S/C23H28N2O3/c1-4-12-23(28)18(20(26)24-13-8-5-9-14-24)19-17-11-7-6-10-16(17)15-22(2,3)25(19)21(23)27/h4,6-7,10-11,28H,1,5,8-9,12-15H2,2-3H3
• InChIKey: OATSXMUZVZVPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5,5-dimethyl-1-(piperidine-1-carbonyl)-2-(prop-2-en-1-yl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinolin-3-one
• IUPAC传统名: 2-hydroxy-5,5-dimethyl-1-(piperidine-1-carbonyl)-2-(prop-2-en-1-yl)-6H-pyrrolo[2,1-a]isoquinolin-3-one

登记号

• PubChem SID: 164238886
• PubChem CID: 2853495

理论计算性质

• Acid pKa: 11.866095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1393032
• LogD (pH = 7.4): 2.1396117
• Log P: 2.1396306
• 摩尔折射率: 110.2748 cm^3
• 极化性: 42.066166 Å^3
• 极化表面积: 60.85 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