(3aS,10cS)-2-[2-(diethylamino)ethyl]-1H,2H,3H,3aH,4H,5H,6H,10cH-pyrrolo[3,4-c]carbazole-1,3-dione

• ChemBase编号: 182822
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)[C@@H]2c3c([nH]c4c3cccc4)CC[C@@H]2C1=O)CCN(CC)CC
• Canonical SMILES: CCN(CCN1C(=O)[C@@H]2[C@H](C1=O)c1c(CC2)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-22(4-2)11-12-23-19(24)14-9-10-16-17(18(14)20(23)25)13-7-5-6-8-15(13)21-16/h5-8,14,18,21H,3-4,9-12H2,1-2H3/t14-,18-/m0/s1
• InChIKey: JXAJGUYJUFEXLY-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,10cS)-2-[2-(diethylamino)ethyl]-1H,2H,3H,3aH,4H,5H,6H,10cH-pyrrolo[3,4-c]carbazole-1,3-dione
• IUPAC传统名: (3aS,10cS)-2-[2-(diethylamino)ethyl]-3aH,4H,5H,6H,10cH-pyrrolo[3,4-c]carbazole-1,3-dione

登记号

• PubChem SID: 164238732
• PubChem CID: 826203

理论计算性质

• Acid pKa: 15.5801115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1374421
• LogD (pH = 7.4): 0.42446262
• Log P: 2.0947926
• 摩尔折射率: 98.2954 cm^3
• 极化性: 38.983856 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds