N-{2-methyl-1-oxo-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 684203
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H21N3O2S/c1-18(2,20-16(22)15-9-6-12-24-15)17(23)21-11-5-8-14(21)13-7-3-4-10-19-13/h3-4,6-7,9-10,12,14H,5,8,11H2,1-2H3,(H,20,22)
• InChIKey: WEDZZBGMHXDAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-oxo-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-methyl-1-oxo-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-2-yl}thiophene-2-carboxamide
• 别名: N-[1,1-dimethyl-2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.324635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.272121
• LogD (pH = 7.4): 2.28621
• Log P: 2.286393
• 摩尔折射率: 93.0502 cm^3
• 极化性: 35.75453 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4