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

• ChemBase ID: 546791
• Molecular Formular: C14H23N5O4
• Molecular Mass: 325.36352
• Monoisotopic Mass: 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+/m1/s1
• InChIKey: WYPWCKVALOZCJG-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(2,4-dioxoimidazolidin-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(2,4-dioxoimidazolidin-1-yl)acetyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.745677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.852325
• LogD (pH = 7.4): -4.651582
• Log P: -3.386978
• Molar Refractivity: 81.1021 cm^3
• Polarizability: 31.56149 Å^3
• Polar Surface Area: 116.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.15
• LOG S: -1.05
• Polar Surface Area: 116.05 Å^2
• Rotatable Bonds: 5