(2S,4R)-N,N-diethyl-4-[5-(ethylsulfanyl)thiophene-2-amido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 654119
• 分子式: C17H27N3O2S2
• 平均质量: 369.54518
• 单一同位素质量: 369.15446912
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2sc(cc2)SCC)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCSc1ccc(s1)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• InChI: InChI=1S/C17H27N3O2S2/c1-5-20(6-2)17(22)13-10-12(11-19(13)4)18-16(21)14-8-9-15(24-14)23-7-3/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,18,21)/t12-,13+/m1/s1
• InChIKey: DNZQUFOBRIABNJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-[5-(ethylsulfanyl)thiophene-2-amido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-[5-(ethylsulfanyl)thiophene-2-amido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-({[5-(ethylthio)-2-thienyl]carbonyl}amino)-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.007213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9666648
• LogD (pH = 7.4): 1.9655439
• Log P: 2.018498
• 摩尔折射率: 101.168 cm^3
• 极化性: 39.016285 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7