N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase ID: 326768
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1c[nH]c(=O)[nH]1)CC
• InChI: InChI=1S/C14H23N5O3/c1-4-19(5-2)13(21)11-6-9(8-18(11)3)16-12(20)10-7-15-14(22)17-10/h7,9,11H,4-6,8H2,1-3H3,(H,16,20)(H2,15,17,22)/t9-,11-/m0/s1
• InChIKey: AZRMZAUXZRDBAF-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• Synonyms: (4S)-N,N-diethyl-1-methyl-4-{[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.133325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.86797
• LogD (pH = 7.4): -1.4796947
• Log P: -1.3127038
• Molar Refractivity: 81.8972 cm^3
• Polarizability: 31.178623 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.11
• LOG S: -2.67
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5