N-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 513788
• 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)NCCc1c(ccs1)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1sccc1C
• InChI: InChI=1S/C18H21N3O2S/c1-13-5-9-24-16(13)4-8-20-18(23)15-10-17(22)21(12-15)11-14-2-6-19-7-3-14/h2-3,5-7,9,15H,4,8,10-12H2,1H3,(H,20,23)
• InChIKey: RLPCCMAAZSOWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.391593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2760862
• LogD (pH = 7.4): 1.3840704
• Log P: 1.38569
• 摩尔折射率: 93.8242 cm^3
• 极化性: 35.86682 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: 1.96
• LOG S: -2.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6