(2S,4S)-N-ethyl-1-(thiophen-2-ylmethyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 625370
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cscc2)C1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)NC(=O)c1ccsc1
• InChI: InChI=1S/C17H21N3O2S2/c1-2-18-17(22)15-8-13(19-16(21)12-5-7-23-11-12)9-20(15)10-14-4-3-6-24-14/h3-7,11,13,15H,2,8-10H2,1H3,(H,18,22)(H,19,21)/t13-,15-/m0/s1
• InChIKey: WPETZIHIFYZRIJ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(thiophen-2-ylmethyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(thiophen-2-ylmethyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(3-thienylcarbonyl)amino]-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.74116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7488035
• LogD (pH = 7.4): 1.8294964
• Log P: 1.895686
• 摩尔折射率: 96.5245 cm^3
• 极化性: 36.854755 Å^3
• 极化表面积: 61.44 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: 0.98
• LOG S: -2.69
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6