N-(2-oxo-2-{2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethyl)acetamide

• ChemBase编号: 593286
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: c1(sc(C2N(C(=O)CNC(=O)C)CCC2)cc1)C(=O)N1CCSCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H23N3O3S2/c1-12(21)18-11-16(22)20-6-2-3-13(20)14-4-5-15(25-14)17(23)19-7-9-24-10-8-19/h4-5,13H,2-3,6-11H2,1H3,(H,18,21)
• InChIKey: WZKYSRRUNKVJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2-{2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethyl)acetamide
• IUPAC传统名: N-(2-oxo-2-{2-[5-(thiomorpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}ethyl)acetamide
• 别名: N-(2-oxo-2-{2-[5-(4-thiomorpholinylcarbonyl)-2-thienyl]-1-pyrrolidinyl}ethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.405709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20629013
• LogD (pH = 7.4): 0.2062864
• Log P: 0.2062902
• 摩尔折射率: 99.7925 cm^3
• 极化性: 38.032516 Å^3
• 极化表面积: 69.72 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: -0.16
• LOG S: -3.15
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4