(2S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 575139
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@@H](C2)NC(=O)CSC)c(oc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(oc1C)C)NC(=O)CSC
• InChI: InChI=1S/C17H25N3O4S/c1-5-18-16(22)14-7-12(19-15(21)9-25-4)8-20(14)17(23)13-6-10(2)24-11(13)3/h6,12,14H,5,7-9H2,1-4H3,(H,18,22)(H,19,21)/t12-,14-/m0/s1
• InChIKey: YWMPXRJPFMCMJM-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,5-dimethylfuran-3-carbonyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,5-dimethyl-3-furoyl)-N-ethyl-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.6685505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14227332
• LogD (pH = 7.4): -0.14227332
• Log P: -0.14227329
• 摩尔折射率: 97.4804 cm^3
• 极化性: 36.81388 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.99
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6