N-(1-carbamoylcyclohexyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 820471
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C(=O)CC(C(=O)NC2(C(=O)N)CCCCC2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NC1(CCCCC1)C(=O)N
• InChI: InChI=1S/C18H24N4O3/c19-17(25)18(6-2-1-3-7-18)21-16(24)14-9-15(23)22(12-14)11-13-5-4-8-20-10-13/h4-5,8,10,14H,1-3,6-7,9,11-12H2,(H2,19,25)(H,21,24)
• InChIKey: NCSIJRAJGMPKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcyclohexyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcyclohexyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cyclohexyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.226083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42756322
• LogD (pH = 7.4): -0.35630414
• Log P: -0.35528874
• Molar Refractivity: 91.3759 cm^3
• Polarizability: 35.574203 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.39
• LOG S: -0.53
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5