(3aS,6aR)-5-(3-chloropyridin-2-yl)-3-cyclopentyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 476422
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1ncccc1Cl)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1ncccc1Cl
• InChI: InChI=1S/C15H18ClN3O2/c16-11-6-3-7-17-14(11)18-8-12-13(9-18)21-15(20)19(12)10-4-1-2-5-10/h3,6-7,10,12-13H,1-2,4-5,8-9H2/t12-,13+/m0/s1
• InChIKey: DUNGGZFUDKOWTC-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-(3-chloropyridin-2-yl)-3-cyclopentyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-(3-chloropyridin-2-yl)-3-cyclopentyl-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(3-chloro-2-pyridinyl)-3-cyclopentylhexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.011887
• LogD (pH = 7.4): 3.0575194
• Log P: 3.0581355
• Molar Refractivity: 79.1775 cm^3
• Polarizability: 30.646133 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -3.62
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2