N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propan-2-yloxy)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 744053
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccncc2)C1)C(=O)COC(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COC(C)C)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H26N4O4/c1-4-20-18(25)15-9-14(10-22(15)16(23)11-26-12(2)3)21-17(24)13-5-7-19-8-6-13/h5-8,12,14-15H,4,9-11H2,1-3H3,(H,20,25)(H,21,24)/t14-,15-/m0/s1
• InChIKey: BSJDWWZRYDOKPZ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(propan-2-yloxy)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-isopropoxyacetyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(isopropoxyacetyl)pyrrolidin-3-yl]isonicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91672826
• LogD (pH = 7.4): -0.91366637
• Log P: -0.9136271
• Molar Refractivity: 95.6513 cm^3
• Polarizability: 36.81109 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.41
• LOG S: -2.8
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 7