(2S,4S)-4-amino-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 832272
• 分子式: C14H23N5O4
• 平均质量: 325.36352
• 单一同位素质量: 325.17500424
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)CN1C(=O)NC(=O)C1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)CN1CC(=O)NC1=O)N)CC
• InChI: InChI=1S/C14H23N5O4/c1-3-17(4-2)13(22)10-5-9(15)6-19(10)12(21)8-18-7-11(20)16-14(18)23/h9-10H,3-8,15H2,1-2H3,(H,16,20,23)/t9-,10-/m0/s1
• InChIKey: WYPWCKVALOZCJG-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2,4-dioxoimidazolidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.745677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.852325
• LogD (pH = 7.4): -4.651582
• Log P: -3.386978
• 摩尔折射率: 81.1021 cm^3
• 极化性: 31.56149 Å^3
• 极化表面积: 116.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.15
• LOG S: -1.05
• 极化表面积: 116.05 Å^2
• 可自由旋转的化学键: 5