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

• ChemBase编号: 397163
• 分子式: C13H19N3O2S2
• 平均质量: 313.43886
• 单一同位素质量: 313.09186886
• SMILES: N1(C(=O)c2sc(cc2)SCC)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C13H19N3O2S2/c1-3-19-11-5-4-10(20-11)13(18)16-7-8(14)6-9(16)12(17)15-2/h4-5,8-9H,3,6-7,14H2,1-2H3,(H,15,17)/t8-,9+/m1/s1
• InChIKey: GSCNCWUTZHHVPR-BDAKNGLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.84274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4503844
• LogD (pH = 7.4): -1.2483106
• Log P: 0.48925382
• 摩尔折射率: 81.6015 cm^3
• 极化性: 31.67923 Å^3
• 极化表面积: 75.43 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: 2
• Log P: -0.03
• LOG S: -2.77
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4