(2S,4R)-4-(2-hydroxyacetamido)-N-methyl-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 774772
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CO)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)c1ccccc1)NC(=O)CO
• InChI: InChI=1S/C19H23N3O3S/c1-20-19(25)16-9-14(21-18(24)12-23)10-22(16)11-15-7-8-17(26-15)13-5-3-2-4-6-13/h2-8,14,16,23H,9-12H2,1H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: OYVWOUOQHKHORK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2-hydroxyacetamido)-N-methyl-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2-hydroxyacetamido)-N-methyl-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(glycoloylamino)-N-methyl-1-[(5-phenyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• 摩尔折射率: 100.6221 cm^3
• 极化性: 40.337063 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.550496
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7604537
• LogD (pH = 7.4): 0.5906643
• Log P: 0.73094505

Provided by Chembridge

• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.43