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

• ChemBase编号: 555511
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CN(C(=O)C1)Cc1ccccn1)C
• InChI: InChI=1S/C18H21N3O2S/c1-13-6-7-16(24-13)12-20(2)18(23)14-9-17(22)21(10-14)11-15-5-3-4-8-19-15/h3-8,14H,9-12H2,1-2H3
• InChIKey: NJYGQPUIPLYHJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5169299
• LogD (pH = 7.4): 1.5343887
• Log P: 1.5346161
• 摩尔折射率: 93.3484 cm^3
• 极化性: 35.87097 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -0.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5