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

• ChemBase ID: 840232
• Molecular Formular: C17H21FN2O4S
• Molecular Mass: 368.4230432
• Monoisotopic Mass: 368.12060638
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O4S/c1-2-10-25(22,23)19-11-15-16(12-19)24-17(21)20(15)9-3-4-13-5-7-14(18)8-6-13/h2,5-8,15-16H,1,3-4,9-12H2/t15-,16+/m0/s1
• InChIKey: CRANUALTDHMYBQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0372608
• LogD (pH = 7.4): 2.0372608
• Log P: 2.0372608
• Molar Refractivity: 90.6481 cm^3
• Polarizability: 35.861427 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -2.87
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6