N-[(3R,5S)-1-[(cyclopropylcarbamoyl)methyl]-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase ID: 679036
• Molecular Formular: C18H28N6O3
• Molecular Mass: 376.45332
• Monoisotopic Mass: 376.22228879
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncc[nH]2)C1)CC(=O)NC1CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(=O)NC1CC1)NC(=O)c1[nH]ccn1)CC
• InChI: InChI=1S/C18H28N6O3/c1-3-23(4-2)18(27)14-9-13(22-17(26)16-19-7-8-20-16)10-24(14)11-15(25)21-12-5-6-12/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,19,20)(H,21,25)(H,22,26)/t13-,14+/m1/s1
• InChIKey: KMGITMKAAWSFME-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-1-[(cyclopropylcarbamoyl)methyl]-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-1-[(cyclopropylcarbamoyl)methyl]-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• Synonyms: (4R)-1-[2-(cyclopropylamino)-2-oxoethyl]-N,N-diethyl-4-[(1H-imidazol-2-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860659
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6859994
• LogD (pH = 7.4): -1.3307881
• Log P: -1.3222703
• Molar Refractivity: 100.0082 cm^3
• Polarizability: 38.327225 Å^3
• Polar Surface Area: 110.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.25
• LOG S: -3.04
• Polar Surface Area: 110.43 Å^2
• Rotatable Bonds: 8