N-[(3S,5S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 850990
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccncc2)C1)Cc1nc(no1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(n1)CC)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H24N6O3/c1-3-15-22-16(27-23-15)11-24-10-13(9-14(24)18(26)20-4-2)21-17(25)12-5-7-19-8-6-12/h5-8,13-14H,3-4,9-11H2,1-2H3,(H,20,26)(H,21,25)/t13-,14-/m0/s1
• InChIKey: KEIYUUDQEDMBCM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• Synonyms: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}isonicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.07876733
• Log P: 0.0797826
• Molar Refractivity: 99.5663 cm^3
• Polarizability: 37.384922 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.091173
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.005286473

供应商提供(Chembridge)

• Log P: -0.61
• LOG S: -2.7
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2