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

• ChemBase ID: 358123
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(n(nc1)C)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-15(9-21-22(13)2)10-23-11-17-18(12-23)26-19(25)24(17)8-7-14-3-5-16(20)6-4-14/h3-6,9,17-18H,7-8,10-12H2,1-2H3/t17-,18+/m0/s1
• InChIKey: WOJXMJCRXCUDMU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)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): 1.1522384
• LogD (pH = 7.4): 2.2666562
• Log P: 2.3392146
• Molar Refractivity: 107.5541 cm^3
• Polarizability: 36.645912 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.4
• LOG S: -3.14
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5