N-[(3S,4R)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 821493
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: N1(C(=O)c2sc(cc2)SCC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H22N2O3S2/c1-4-24-17-8-7-16(25-17)18(22)20-9-13(14(10-20)19-12(3)21)15-6-5-11(2)23-15/h5-8,13-14H,4,9-10H2,1-3H3,(H,19,21)/t13-,14-/m1/s1
• InChIKey: HJHPLGKECMIIKO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[5-(ethylthio)-2-thienyl]carbonyl}-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.685489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1795344
• LogD (pH = 7.4): 2.1795344
• Log P: 2.1795347
• 摩尔折射率: 100.3417 cm^3
• 极化性: 38.3774 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.4
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5