1-methyl-5-phenyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

• ChemBase编号: 226469
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)C(N(C(=O)C1)C)c1ccccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1c1ccccc1)C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O2/c1-25-21(27)13-17(22(25)15-7-3-2-4-8-15)23(28)26-12-11-20-18(14-26)16-9-5-6-10-19(16)24-20/h2-10,17,22,24H,11-14H2,1H3
• InChIKey: AANAQISJGPHYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-phenyl-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-5-phenyl-4-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrrolidin-2-one

登记号

• PubChem SID: 164282379
• PubChem CID: 71753634

理论计算性质

• Acid pKa: 15.514251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0017917
• LogD (pH = 7.4): 2.0017917
• Log P: 2.0017917
• 摩尔折射率: 108.1355 cm^3
• 极化性: 42.665398 Å^3
• 极化表面积: 56.41 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