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

• ChemBase编号: 195520
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: C1(=C(C(=O)N(C1c1cnccc1)CCCN(C)C)O)C(=O)c1c(c([nH]c1C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1[nH]c(c(c1C)C(=O)C1=C(O)C(=O)N(C1c1cccnc1)CCCN(C)C)C
• InChI: InChI=1S/C23H28N4O5/c1-13-16(14(2)25-18(13)23(31)32-5)20(28)17-19(15-8-6-9-24-12-15)27(22(30)21(17)29)11-7-10-26(3)4/h6,8-9,12,19,25,29H,7,10-11H2,1-5H3
• InChIKey: BVTCUCSVXXWDQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251430
• PubChem CID: 5923238

理论计算性质

• Acid pKa: 6.8244324
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1756184
• LogD (pH = 7.4): -1.0246514
• Log P: -1.0206432
• 摩尔折射率: 121.7405 cm^3
• 极化性: 45.579655 Å^3
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 9
• 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