N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 629297
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnccc2)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H26N4O4/c1-4-21(5-2)18(25)15-9-14(11-22(15)16(23)12-26-3)20-17(24)13-7-6-8-19-10-13/h6-8,10,14-15H,4-5,9,11-12H2,1-3H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: ULUMMEBKFAMDFM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1116073
• LogD (pH = 7.4): -1.1065906
• Log P: -1.106526
• Molar Refractivity: 96.1292 cm^3
• Polarizability: 36.81172 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -2.8
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 7