3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 226687
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)C(N2Cc3c(c4c([nH]3)ccc(c4)OC)CC2)CC1=O)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C17H19N3O3/c1-19-16(21)8-15(17(19)22)20-6-5-11-12-7-10(23-2)3-4-13(12)18-14(11)9-20/h3-4,7,15,18H,5-6,8-9H2,1-2H3
• InChIKey: BXRYGYIQEUOTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

登记号

• PubChem SID: 164282597
• PubChem CID: 71671164

理论计算性质

• Acid pKa: 16.521736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60517764
• LogD (pH = 7.4): 0.84514123
• Log P: 0.849246
• 摩尔折射率: 85.5925 cm^3
• 极化性: 34.04524 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 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