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

• ChemBase编号: 578662
• 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)Cc1cnccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)C
• InChI: InChI=1S/C18H21N3O2S/c1-13-5-6-16(24-13)12-20(2)18(23)15-8-17(22)21(11-15)10-14-4-3-7-19-9-14/h3-7,9,15H,8,10-12H2,1-2H3
• InChIKey: LSDPJKVEXSXUBS-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-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-thienyl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3808699
• LogD (pH = 7.4): 1.4521346
• Log P: 1.4531442
• 摩尔折射率: 93.8706 cm^3
• 极化性: 35.87014 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