(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(3-methoxypropanoyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 649539
• Molecular Formular: C17H21ClN2O4
• Molecular Mass: 352.81264
• Monoisotopic Mass: 352.11898484
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)CCOC)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: COCCC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O4/c1-23-8-6-16(21)19-10-14-15(11-19)24-17(22)20(14)7-5-12-3-2-4-13(18)9-12/h2-4,9,14-15H,5-8,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: TXUGYWWTMCOSJW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7384483
• LogD (pH = 7.4): 1.7384483
• Log P: 1.7384483
• Molar Refractivity: 88.9008 cm^3
• Polarizability: 34.874935 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.66
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6