N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(1H-pyrrol-1-yl)propanoyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase ID: 726748
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)C(=O)CCn1cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCn1cccc1)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C18H24N6O3/c1-2-19-17(26)14-11-13(22-18(27)16-20-6-7-21-16)12-24(14)15(25)5-10-23-8-3-4-9-23/h3-4,6-9,13-14H,2,5,10-12H2,1H3,(H,19,26)(H,20,21)(H,22,27)/t13-,14-/m0/s1
• InChIKey: JQWUZIAZNQWGNB-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(1H-pyrrol-1-yl)propanoyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(pyrrol-1-yl)propanoyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(1H-imidazol-2-ylcarbonyl)amino]-1-[3-(1H-pyrrol-1-yl)propanoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860614
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.82340115
• LogD (pH = 7.4): -0.82246965
• Log P: -0.8209935
• Molar Refractivity: 98.4732 cm^3
• Polarizability: 37.467728 Å^3
• Polar Surface Area: 112.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.39
• LOG S: -2.89
• Polar Surface Area: 112.12 Å^2
• Rotatable Bonds: 7