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

• ChemBase ID: 470198
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)c1cc(ncc1)CO)CCc1ccc(F)cc1
• Canonical SMILES: OCc1nccc(c1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O3/c20-14-3-1-13(2-4-14)6-8-23-17-10-22(11-18(17)26-19(23)25)16-5-7-21-15(9-16)12-24/h1-5,7,9,17-18,24H,6,8,10-12H2/t17-,18+/m0/s1
• InChIKey: CYVDXSZPYYQDDX-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5397554
• LogD (pH = 7.4): 1.0911638
• Log P: 1.9748899
• Molar Refractivity: 93.5237 cm^3
• Polarizability: 35.663357 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -4.37
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5