N-[2-(5-methylthiophen-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 404168
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C18H21N3O2S/c1-13-5-6-16(24-13)7-9-20-18(23)14-10-17(22)21(11-14)12-15-4-2-3-8-19-15/h2-6,8,14H,7,9-12H2,1H3,(H,20,23)
• InChIKey: QIYMHRCDEMZSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methylthiophen-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(5-methyl-2-thienyl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.394725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.581915
• LogD (pH = 7.4): 1.5993737
• Log P: 1.5996013
• 摩尔折射率: 93.3171 cm^3
• 极化性: 35.871334 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6