7,9-dichloro-8-hydroxy-10,10-dimethyl-7-phenyl-6H,7H,8H,10H-pyrido[1,2-a]indol-6-one

• ChemBase编号: 84632
• 分子式: C20H17Cl2NO2
• 平均质量: 374.26048
• 单一同位素质量: 373.06363415
• SMILES: N12C(=C(Cl)C(C(C1=O)(c1ccccc1)Cl)O)C(c1ccccc21)(C)C
• Canonical SMILES: ClC1=C2N(C(=O)C(C1O)(Cl)c1ccccc1)c1c(C2(C)C)cccc1
• InChI: InChI=1S/C20H17Cl2NO2/c1-19(2)13-10-6-7-11-14(13)23-16(19)15(21)17(24)20(22,18(23)25)12-8-4-3-5-9-12/h3-11,17,24H,1-2H3
• InChIKey: IPYGTHFYUOHJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,9-dichloro-8-hydroxy-10,10-dimethyl-7-phenyl-6H,7H,8H,10H-pyrido[1,2-a]indol-6-one
• IUPAC传统名: 7,9-dichloro-8-hydroxy-10,10-dimethyl-7-phenyl-8H-pyrido[1,2-a]indol-6-one
• 别名: 7,9-dichloro-8-hydroxy-10,10-dimethyl-7-phenyl-6,7,8,10-tetrahydropyrido[1,2-a]indol-6-one

登记号

• MDL号: MFCD00831685
• PubChem SID: 162071748
• PubChem CID: 2782307

理论计算性质

• Acid pKa: 12.255457
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8586905
• LogD (pH = 7.4): 3.8586843
• Log P: 3.8586905
• 摩尔折射率: 99.9203 cm^3
• 极化性: 38.429512 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true