4-(1,2-oxazinane-2-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 642490
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: C1(C(=O)N2OCCCC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1CCCCO1
• InChI: InChI=1S/C15H19N3O3/c19-14-9-12(15(20)18-7-3-4-8-21-18)10-17(14)11-13-5-1-2-6-16-13/h1-2,5-6,12H,3-4,7-11H2
• InChIKey: CXMUWUHPDJJLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-oxazinane-2-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(1,2-oxazinane-2-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-(1,2-oxazinan-2-ylcarbonyl)-1-(2-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.006199
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20938501
• LogD (pH = 7.4): -0.1919263
• Log P: -0.19169876
• Molar Refractivity: 75.6808 cm^3
• Polarizability: 29.535349 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -0.73
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3