methyl (3S)-2-acetyl-1-(3-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 197673
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: c12c(C[C@H](N(C1c1cc([N+](=O)[O-])ccc1)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1cccc(c1)[N+](=O)[O-])[nH]c1c2cccc1
• InChI: InChI=1S/C21H19N3O5/c1-12(25)23-18(21(26)29-2)11-16-15-8-3-4-9-17(15)22-19(16)20(23)13-6-5-7-14(10-13)24(27)28/h3-10,18,20,22H,11H2,1-2H3/t18-,20?/m0/s1
• InChIKey: KESMRDQTEMEIAJ-LROBGIAVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-acetyl-1-(3-nitrophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-2-acetyl-1-(3-nitrophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164253583
• PubChem CID: 16399015

理论计算性质

• Acid pKa: 15.169584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7602465
• LogD (pH = 7.4): 2.7602465
• Log P: 2.7602465
• 摩尔折射率: 105.352 cm^3
• 极化性: 41.11437 Å^3
• 极化表面积: 108.22 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