(2S,4S)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 767500
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1sccc1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C17H22N4O2S2/c1-2-18-17(23)14-8-12(10-21(14)11-16-19-5-7-25-16)20-15(22)9-13-4-3-6-24-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,23)(H,20,22)/t12-,14-/m0/s1
• InChIKey: GGADCCAAQFTEJI-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-4-[(2-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.589075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6452038
• LogD (pH = 7.4): 0.82452816
• Log P: 0.8273687
• 摩尔折射率: 98.0055 cm^3
• 极化性: 38.04258 Å^3
• 极化表面积: 74.33 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: 1.05
• LOG S: -2.86
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7