5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 786613
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C17H20N2O4S/c1-17(2)9-10(20)8-12(23-17)16(22)19-7-3-4-11(19)13-5-6-14(24-13)15(18)21/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,18,21)
• InChIKey: JVMJCAXOXBBJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.244782
• LogD (pH = 7.4): 1.2447829
• Log P: 1.2447826
• 摩尔折射率: 91.2658 cm^3
• 极化性: 34.2949 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.5
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3