(2S,4S)-1-(1-benzofuran-2-ylmethyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 746938
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC)Cc1oc2c(c1)cccc2
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H25N3O3S/c1-3-20-19(24)16-9-14(21-18(23)12-26-2)10-22(16)11-15-8-13-6-4-5-7-17(13)25-15/h4-8,14,16H,3,9-12H2,1-2H3,(H,20,24)(H,21,23)/t14-,16-/m0/s1
• InChIKey: IINHPJVGXKADTE-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(1-benzofuran-2-ylmethyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(1-benzofuran-2-ylmethyl)-N-ethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(1-benzofuran-2-ylmethyl)-N-ethyl-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.0111265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08040629
• LogD (pH = 7.4): 0.97851115
• Log P: 1.0408874
• 摩尔折射率: 103.0571 cm^3
• 极化性: 41.235268 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: 0.96
• LOG S: -2.76
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7