1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrrolidin-1-yl)butane-1,4-dione

• ChemBase编号: 223093
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCC(=O)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H25N3O3/c1-26-14-4-5-17-15(12-14)16-13-23(11-8-18(16)21-17)20(25)7-6-19(24)22-9-2-3-10-22/h4-5,12,21H,2-3,6-11,13H2,1H3
• InChIKey: BMLGHBBACQZINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-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-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(pyrrolidin-1-yl)butane-1,4-dione

登记号

• PubChem SID: 164279003
• PubChem CID: 45490689

理论计算性质

• Acid pKa: 15.842883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68488526
• LogD (pH = 7.4): 0.68488556
• Log P: 0.68488556
• 摩尔折射率: 99.769 cm^3
• 极化性: 39.255615 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 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