5,5-diethyl-1-(piperidine-1-carbonyl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

• ChemBase编号: 194017
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(=C2N(C(=O)C1=O)C(Cc1c2cccc1)(CC)CC)C(=O)N1CCCCC1
• Canonical SMILES: CCC1(CC)Cc2ccccc2C2=C(C(=O)C(=O)N12)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H26N2O3/c1-3-22(4-2)14-15-10-6-7-11-16(15)18-17(19(25)21(27)24(18)22)20(26)23-12-8-5-9-13-23/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3
• InChIKey: JYGFJAIEAMRPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-diethyl-1-(piperidine-1-carbonyl)-2H,3H,5H,6H-pyrrolo[2,1-a]isoquinoline-2,3-dione
• IUPAC传统名: 5,5-diethyl-1-(piperidine-1-carbonyl)-6H-pyrrolo[2,1-a]isoquinoline-2,3-dione

登记号

• PubChem SID: 164249927
• PubChem CID: 1826808

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.160548
• LogD (pH = 7.4): 3.16055
• Log P: 3.16055
• 摩尔折射率: 104.899 cm^3
• 极化性: 39.92038 Å^3
• 极化表面积: 57.69 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