N2-[2-(3-methylthiophen-2-yl)ethyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 561004
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: N1(C(=O)N)C(C(=O)NCCc2c(ccs2)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)NCCc1sccc1C
• InChI: InChI=1S/C13H19N3O2S/c1-9-5-8-19-11(9)4-6-15-12(17)10-3-2-7-16(10)13(14)18/h5,8,10H,2-4,6-7H2,1H3,(H2,14,18)(H,15,17)
• InChIKey: ZDRHWNHVPYESJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(3-methylthiophen-2-yl)ethyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-[2-(3-methylthiophen-2-yl)ethyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-[2-(3-methyl-2-thienyl)ethyl]-1,2-pyrrolidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.188131
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0354259
• LogD (pH = 7.4): 1.0354259
• Log P: 1.0354259
• 摩尔折射率: 74.4349 cm^3
• 极化性: 28.348642 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.51
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4