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

• ChemBase ID: 673413
• Molecular Formular: C20H21FN2O4
• Molecular Mass: 372.3901432
• Monoisotopic Mass: 372.14853538
• SMILES: N1(C(=O)c2c(occ2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H21FN2O4/c1-13-16(8-10-26-13)19(24)22-11-17-18(12-22)27-20(25)23(17)9-2-3-14-4-6-15(21)7-5-14/h4-8,10,17-18H,2-3,9,11-12H2,1H3/t17-,18+/m0/s1
• InChIKey: YTMIVHZTCDSXPO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8527641
• LogD (pH = 7.4): 2.8527644
• Log P: 2.8527644
• Molar Refractivity: 96.0942 cm^3
• Polarizability: 36.325897 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.08
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5