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

• ChemBase ID: 492426
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c3c(nc(c1)C)cccc3)C2)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H28N4O2/c1-16-13-19(17-7-3-4-8-18(17)23-16)25-14-20-21(15-25)28-22(27)26(20)12-11-24-9-5-2-6-10-24/h3-4,7-8,13,20-21H,2,5-6,9-12,14-15H2,1H3/t20-,21+/m0/s1
• InChIKey: FXKRBIXFBSQNEQ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6375121
• LogD (pH = 7.4): 0.7028782
• Log P: 2.8806393
• Molar Refractivity: 108.4768 cm^3
• Polarizability: 43.17963 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.68
• LOG S: -3.55
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4