(2S,4R)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 509350
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CSC)Cc1oc(cc1)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C17H27N3O3S/c1-11(2)18-17(22)15-7-13(19-16(21)10-24-4)8-20(15)9-14-6-5-12(3)23-14/h5-6,11,13,15H,7-10H2,1-4H3,(H,18,22)(H,19,21)/t13-,15+/m1/s1
• InChIKey: RDEQIBGMAYOQBN-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(5-methylfuran-2-yl)methyl]-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-[(5-methyl-2-furyl)methyl]-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.85231
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2212525
• LogD (pH = 7.4): 0.60526985
• Log P: 0.63814586
• 摩尔折射率: 96.2979 cm^3
• 极化性: 37.354477 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.19
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7