(2S,4R)-4-[2-(dimethylamino)acetamido]-N-ethyl-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 713725
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)C(=O)c2ccccc2)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CN(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C(=O)c1ccccc1)NC(=O)CN(C)C
• InChI: InChI=1S/C19H26N4O4/c1-4-20-18(26)15-10-14(21-16(24)12-22(2)3)11-23(15)19(27)17(25)13-8-6-5-7-9-13/h5-9,14-15H,4,10-12H2,1-3H3,(H,20,26)(H,21,24)/t14-,15+/m1/s1
• InChIKey: DFLDYBZQDXVYKB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(dimethylamino)acetamido]-N-ethyl-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(dimethylamino)acetamido]-N-ethyl-1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(N,N-dimethylglycyl)amino]-N-ethyl-1-[oxo(phenyl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.867166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8643155
• LogD (pH = 7.4): -0.64171755
• Log P: -0.54405886
• 摩尔折射率: 100.5579 cm^3
• 极化性: 38.77885 Å^3
• 极化表面积: 98.82 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: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.92
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 7