5-acetyl-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)thiophene-3-carboxamide

• ChemBase编号: 624819
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2csc(c2)C(=O)C)CCC1=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-12(21)15-10-13(11-24-15)17(23)18-7-6-14-4-5-16(22)20(14)9-8-19(2)3/h10-11,14H,4-9H2,1-3H3,(H,18,23)
• InChIKey: OFNVVJYUUJTZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.151943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7252994
• LogD (pH = 7.4): -0.96991646
• Log P: 0.12900423
• 摩尔折射率: 95.0661 cm^3
• 极化性: 36.04766 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8