5-[1-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 550708
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C18H21N3O3S/c1-3-12-9-11(10-16(22)20-12)18(24)21-8-4-5-13(21)14-6-7-15(25-14)17(23)19-2/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: AYDWMQMOGNNUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(6-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[(6-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1265926
• LogD (pH = 7.4): 1.1264836
• Log P: 1.1265953
• 摩尔折射率: 98.4761 cm^3
• 极化性: 36.300835 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.15
• LOG S: -3.26
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4