(2S,4R)-4-[2-(1H-imidazol-1-yl)acetamido]-N-(propan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 404488
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cn1cncc1)Cc1sccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)Cn1cncc1)C
• InChI: InChI=1S/C18H25N5O2S/c1-13(2)20-18(25)16-8-14(9-23(16)10-15-4-3-7-26-15)21-17(24)11-22-6-5-19-12-22/h3-7,12-14,16H,8-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: GEHRMUVUFZOURK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(1H-imidazol-1-yl)acetamido]-N-(propan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(imidazol-1-yl)acetamido]-N-isopropyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(1H-imidazol-1-ylacetyl)amino]-N-isopropyl-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.790744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4311908
• LogD (pH = 7.4): 0.29050598
• Log P: 0.45742553
• 摩尔折射率: 100.5174 cm^3
• 极化性: 38.892967 Å^3
• 极化表面积: 79.26 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: -0.1
• LOG S: -3.16
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7