(2S,4R)-4-acetamido-N,N-diethyl-1-[2-(2-methyl-1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 745324
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C)C(=O)Cn1c(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cn1ccnc1C)NC(=O)C)CC
• InChI: InChI=1S/C17H27N5O3/c1-5-20(6-2)17(25)15-9-14(19-13(4)23)10-22(15)16(24)11-21-8-7-18-12(21)3/h7-8,14-15H,5-6,9-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: XALKKMTWLYZWPP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-acetamido-N,N-diethyl-1-[2-(2-methyl-1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-acetamido-N,N-diethyl-1-[2-(2-methylimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(acetylamino)-N,N-diethyl-1-[(2-methyl-1H-imidazol-1-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.564543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6693916
• LogD (pH = 7.4): -1.884451
• Log P: -1.6660609
• 摩尔折射率: 92.9533 cm^3
• 极化性: 35.80385 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.77
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6