5-oxo-1-(pyridin-4-ylmethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-3-carboxamide

• ChemBase ID: 372540
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)CC(C(=O)N[C@@H]2CC[C@H](CC2)O)C1)Cc1ccncc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O3/c21-15-3-1-14(2-4-15)19-17(23)13-9-16(22)20(11-13)10-12-5-7-18-8-6-12/h5-8,13-15,21H,1-4,9-11H2,(H,19,23)/t13?,14-,15-
• InChIKey: IIXJADMPXKNUCK-NJIVVBIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pyridin-4-ylmethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-1-(pyridin-4-ylmethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-3-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.96339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.750799
• LogD (pH = 7.4): -0.64281476
• Log P: -0.6411951
• Molar Refractivity: 85.0988 cm^3
• Polarizability: 33.13142 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.26
• LOG S: -0.45
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4