(2S,4S)-N-ethyl-1-[2-(methylsulfanyl)acetyl]-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 835927
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sc(cc2)C)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C16H23N3O3S2/c1-4-17-15(21)12-7-11(8-19(12)14(20)9-23-3)18-16(22)13-6-5-10(2)24-13/h5-6,11-12H,4,7-9H2,1-3H3,(H,17,21)(H,18,22)/t11-,12-/m0/s1
• InChIKey: URRNEKRVRWMLRO-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[2-(methylsulfanyl)acetyl]-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[2-(methylsulfanyl)acetyl]-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(5-methyl-2-thienyl)carbonyl]amino}-1-[(methylthio)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.5015135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8771007
• LogD (pH = 7.4): 0.8771007
• Log P: 0.8771007
• 摩尔折射率: 96.6138 cm^3
• 极化性: 36.841496 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.8
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6