methyl 4-{1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 198195
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: C1(=C(C(=O)N(C1c1c(OC)cccc1)CCCN(C)C)O)C(=O)c1c(c([nH]c1C)C(=O)OC)C
• Canonical SMILES: COc1ccccc1C1N(CCCN(C)C)C(=O)C(=C1C(=O)c1c(C)[nH]c(c1C)C(=O)OC)O
• InChI: InChI=1S/C25H31N3O6/c1-14-18(15(2)26-20(14)25(32)34-6)22(29)19-21(16-10-7-8-11-17(16)33-5)28(24(31)23(19)30)13-9-12-27(3)4/h7-8,10-11,21,26,30H,9,12-13H2,1-6H3
• InChIKey: VZBYROZUDKATKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 4-{1-[3-(dimethylamino)propyl]-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrole-3-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

登记号

• PubChem SID: 164254105
• PubChem CID: 5932544

理论计算性质

• Acid pKa: 6.9093204
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0528995
• LogD (pH = 7.4): 0.09948406
• Log P: 0.11699734
• 摩尔折射率: 130.3606 cm^3
• 极化性: 48.99085 Å^3
• 极化表面积: 112.17 Å^2
• 可自由旋转的化学键: 10
• 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