(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-(pyridin-4-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 322966
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1ccncc1)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H22FN3O2/c21-17-5-3-15(4-6-17)2-1-11-24-18-13-23(14-19(18)26-20(24)25)12-16-7-9-22-10-8-16/h3-10,18-19H,1-2,11-14H2/t18-,19+/m0/s1
• InChIKey: VAWVNNKRAFGVFT-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-(pyridin-4-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-(pyridin-4-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[3-(4-fluorophenyl)propyl]-5-(4-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7713671
• LogD (pH = 7.4): 2.8695436
• Log P: 2.9386892
• Molar Refractivity: 95.9451 cm^3
• Polarizability: 37.229 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -1.76
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6