(3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 496007
• Molecular Formular: C19H25ClFN3O2
• Molecular Mass: 381.8721032
• Monoisotopic Mass: 381.16193296
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(F)cccc1Cl)C2)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H25ClFN3O2/c20-15-5-4-6-16(21)14(15)11-23-12-17-18(13-23)26-19(25)24(17)10-9-22-7-2-1-3-8-22/h4-6,17-18H,1-3,7-13H2/t17-,18+/m0/s1
• InChIKey: ANCGFPBLWXHZGE-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-(2-chloro-6-fluorobenzyl)-3-[2-(1-piperidinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2589828
• LogD (pH = 7.4): 2.2131448
• Log P: 3.171714
• Molar Refractivity: 99.0993 cm^3
• Polarizability: 38.613216 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.99
• LOG S: -1.6
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5