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

• ChemBase ID: 605580
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: N1(C(=O)c2nc(c[nH]2)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)c1[nH]cc(n1)C
• InChI: InChI=1S/C19H21FN4O3/c1-12-9-21-17(22-12)18(25)23-10-15-16(11-23)27-19(26)24(15)8-2-3-13-4-6-14(20)7-5-13/h4-7,9,15-16H,2-3,8,10-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: HBZVAFCSIYFVSD-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.236919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9016075
• LogD (pH = 7.4): 1.903319
• Log P: 1.9034024
• Molar Refractivity: 95.4546 cm^3
• Polarizability: 36.28566 Å^3
• Polar Surface Area: 78.53 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: 1.85
• LOG S: -4.67
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5