2-[5-(methylcarbamoyl)thiophen-2-yl]-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 786537
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: C(=O)(N1C(c2sc(C(=O)NC)cc2)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C18H21N3O2S2/c1-19-17(22)16-9-8-15(25-16)14-7-4-10-21(14)18(23)20-12-5-3-6-13(11-12)24-2/h3,5-6,8-9,11,14H,4,7,10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: MRXCPAMXMSYDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methylcarbamoyl)thiophen-2-yl]-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-[5-(methylcarbamoyl)thiophen-2-yl]-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-{5-[(methylamino)carbonyl]-2-thienyl}-N-[3-(methylthio)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.062098
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2626548
• LogD (pH = 7.4): 3.2626538
• Log P: 3.2626548
• 摩尔折射率: 104.6229 cm^3
• 极化性: 38.97986 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4