(2S,4R)-N,N-diethyl-1-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-amido}pyrrolidine-2-carboxamide

• ChemBase编号: 725335
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2oc(cc2)CSC)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)N(CC)CC)C
• InChI: InChI=1S/C17H27N3O3S/c1-5-20(6-2)17(22)14-9-12(10-19(14)3)18-16(21)15-8-7-13(23-15)11-24-4/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: KJLHFJMCZXAEOO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-amido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-methyl-4-{5-[(methylsulfanyl)methyl]furan-2-amido}pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-methyl-4-({5-[(methylthio)methyl]-2-furoyl}amino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.023839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42595324
• LogD (pH = 7.4): 0.6823729
• Log P: 0.75374275
• 摩尔折射率: 97.4794 cm^3
• 极化性: 37.2225 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 0.39
• LOG S: -2.11
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7