1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrrolidin-1-yl)butane-1,4-dione

• ChemBase编号: 221500
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18(21-10-3-4-11-21)7-8-19(24)22-12-9-17-15(13-22)14-5-1-2-6-16(14)20-17/h1-2,5-6,20H,3-4,7-13H2
• InChIKey: DREGVABMPIXQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrrolidin-1-yl)butane-1,4-dione
• IUPAC传统名: 1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrrolidin-1-yl)butane-1,4-dione

登记号

• PubChem SID: 164277410
• PubChem CID: 29147500

理论计算性质

• Acid pKa: 15.514254
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.84255654
• LogD (pH = 7.4): 0.8425568
• Log P: 0.84255683
• 摩尔折射率: 93.3058 cm^3
• 极化性: 36.74279 Å^3
• 极化表面积: 56.41 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