(2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-oxo-2-(piperidin-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 383991
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)C(=O)N2CCCCC2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H28N6O3/c1-2-20-16(25)15-8-13(10-24(15)11-14-9-19-12-21-14)22-17(26)18(27)23-6-4-3-5-7-23/h9,12-13,15H,2-8,10-11H2,1H3,(H,19,21)(H,20,25)(H,22,26)/t13-,15-/m0/s1
• InChIKey: QKWXHGXJMSCZMZ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-oxo-2-(piperidin-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[2-oxo-2-(piperidin-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-{[oxo(piperidin-1-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.388235
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9241209
• LogD (pH = 7.4): -1.267706
• Log P: -1.23844
• 摩尔折射率: 99.8434 cm^3
• 极化性: 38.522644 Å^3
• 极化表面积: 110.43 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: -2.02
• LOG S: -1.53
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 6