1-[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one

• ChemBase编号: 474175
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(C(=O)N2C(C=CC2)CC)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CCC1C=CCN1C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C15H20N2O2/c1-5-12-7-6-8-17(12)15(19)13-9(2)14(11(4)18)16-10(13)3/h6-7,12,16H,5,8H2,1-4H3
• InChIKey: NKRQTCDEOGRUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
• 别名: 1-{4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.446995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8365418
• LogD (pH = 7.4): 1.8365384
• Log P: 1.8365419
• 摩尔折射率: 77.4522 cm^3
• 极化性: 28.221815 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.54
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3