(2S,4S)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 392596
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: N1(C(=O)Cn2c(c(nc2)C)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1cnc(c1C)C)NC(=O)CO
• InChI: InChI=1S/C16H25N5O4/c1-4-17-16(25)13-5-12(19-14(23)8-22)6-21(13)15(24)7-20-9-18-10(2)11(20)3/h9,12-13,22H,4-8H2,1-3H3,(H,17,25)(H,19,23)/t12-,13-/m0/s1
• InChIKey: PZIVIUXRDVIZMW-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[2-(4,5-dimethylimidazol-1-yl)acetyl]-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-N-ethyl-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.517692
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8068743
• LogD (pH = 7.4): -3.004193
• Log P: -2.8559263
• 摩尔折射率: 90.3107 cm^3
• 极化性: 34.56784 Å^3
• 极化表面积: 116.56 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: 5
• 质子供体: 3
• Log P: -1.47
• LOG S: -1.82
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 6