(2S,4S)-N-ethyl-4-{4-[2-(thiophen-2-ylformamido)propan-2-yl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 639504
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NCC)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H24N6O2S/c1-4-18-15(24)12-8-11(9-19-12)23-10-14(21-22-23)17(2,3)20-16(25)13-6-5-7-26-13/h5-7,10-12,19H,4,8-9H2,1-3H3,(H,18,24)(H,20,25)/t11-,12-/m0/s1
• InChIKey: YKPSYAAMBVYTCG-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{4-[2-(thiophen-2-ylformamido)propan-2-yl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{4-[2-(thiophen-2-ylformamido)propan-2-yl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(4-{1-methyl-1-[(2-thienylcarbonyl)amino]ethyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.093894
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2188203
• LogD (pH = 7.4): -0.82417184
• Log P: 0.8621824
• 摩尔折射率: 110.0694 cm^3
• 极化性: 37.846786 Å^3
• 极化表面积: 100.94 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: 5
• 质子供体: 3
• Log P: -0.18
• LOG S: -3.1
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6