2-(1-methyl-1H-pyrrol-3-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 353532
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(=O)N(CC(C1)NC(=O)Cc1cn(cc1)C)CCCc1ccccc1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-22-11-9-17(14-22)12-19(24)21-18-13-20(25)23(15-18)10-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,11,14,18H,5,8,10,12-13,15H2,1H3,(H,21,24)
• InChIKey: SDDZGJMAFUXRHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(1-methyl-1H-pyrrol-3-yl)-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.656088
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0326383
• LogD (pH = 7.4): 2.0326383
• Log P: 2.0326383
• 摩尔折射率: 97.8094 cm^3
• 极化性: 37.64882 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.04
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7