2-[2-(1H-indol-3-yl)ethyl]-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase编号: 180709
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)C2(C(C1=O)(CC=CC2)C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCc2c[nH]c3c2cccc3)C(=O)C2(C1(C)CC=CC2)C
• InChI: InChI=1S/C20H22N2O2/c1-19-10-5-6-11-20(19,2)18(24)22(17(19)23)12-9-14-13-21-16-8-4-3-7-15(14)16/h3-8,13,21H,9-12H2,1-2H3
• InChIKey: OYICSMPZJBWPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-indol-3-yl)ethyl]-3a,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(1H-indol-3-yl)ethyl]-3a,7a-dimethyl-4,7-dihydroisoindole-1,3-dione

登记号

• PubChem SID: 164236619
• PubChem CID: 3834233

理论计算性质

• Acid pKa: 16.155165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6035917
• LogD (pH = 7.4): 3.6035917
• Log P: 3.6035917
• 摩尔折射率: 94.2996 cm^3
• 极化性: 37.2255 Å^3
• 极化表面积: 53.17 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