4-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 858641
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(=O)N(CC(C1)NC(=O)c1[nH]cc(c1)C)CCCc1ccccc1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-14-10-17(20-12-14)19(24)21-16-11-18(23)22(13-16)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10,12,16,20H,5,8-9,11,13H2,1H3,(H,21,24)
• InChIKey: MEMXMXFDFCFXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: 4-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.737603
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2622194
• LogD (pH = 7.4): 2.2622194
• Log P: 2.2622194
• 摩尔折射率: 93.78 cm^3
• 极化性: 35.60083 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.79
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6