N-cyclopropyl-5-{1-[2-(propylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 734469
• 分子式: C17H24N2O2S2
• 平均质量: 352.51466
• 单一同位素质量: 352.12792002
• SMILES: N1(C(c2sc(C(=O)NC3CC3)cc2)CCC1)C(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N1CCCC1c1ccc(s1)C(=O)NC1CC1
• InChI: InChI=1S/C17H24N2O2S2/c1-2-10-22-11-16(20)19-9-3-4-13(19)14-7-8-15(23-14)17(21)18-12-5-6-12/h7-8,12-13H,2-6,9-11H2,1H3,(H,18,21)
• InChIKey: LYZAMWICTBZNCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{1-[2-(propylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{1-[2-(propylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-{1-[(propylthio)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5814302
• LogD (pH = 7.4): 2.5814302
• Log P: 2.5814302
• 摩尔折射率: 95.7454 cm^3
• 极化性: 36.767887 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.46
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7