2-hydroxy-5,5-dimethyl-1-(morpholine-4-carbonyl)-2-(prop-2-en-1-yl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinolin-3-one

• ChemBase编号: 182319
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(=C2N(C(=O)C1(O)CC=C)C(Cc1c2cccc1)(C)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCC1(O)C(=O)N2C(=C1C(=O)N1CCOCC1)c1ccccc1CC2(C)C
• InChI: InChI=1S/C22H26N2O4/c1-4-9-22(27)17(19(25)23-10-12-28-13-11-23)18-16-8-6-5-7-15(16)14-21(2,3)24(18)20(22)26/h4-8,27H,1,9-14H2,2-3H3
• InChIKey: CCZFHUGYJFXSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5,5-dimethyl-1-(morpholine-4-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-(morpholine-4-carbonyl)-2-(prop-2-en-1-yl)-6H-pyrrolo[2,1-a]isoquinolin-3-one

登记号

• PubChem SID: 164238229
• PubChem CID: 2853180

理论计算性质

• Acid pKa: 11.865857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0706552
• LogD (pH = 7.4): 1.0707477
• Log P: 1.070764
• 摩尔折射率: 107.2073 cm^3
• 极化性: 40.926033 Å^3
• 极化表面积: 70.08 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