1-{2-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 362104
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(=O)N2C(CCN3C(=O)CCC3)CCCC2)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H31N3O2/c1-4-22-15(2)14-18(16(22)3)20(25)23-12-6-5-8-17(23)10-13-21-11-7-9-19(21)24/h14,17H,4-13H2,1-3H3
• InChIKey: AQGSFVDEANPWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7733635
• LogD (pH = 7.4): 1.7733638
• Log P: 1.7733638
• 摩尔折射率: 101.4965 cm^3
• 极化性: 38.013023 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5