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

• ChemBase ID: 667030
• Molecular Formular: C19H19ClN2O4
• Molecular Mass: 374.81816
• Monoisotopic Mass: 374.10333478
• SMILES: N1(C(=O)c2c(occ2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C19H19ClN2O4/c1-12-15(6-8-25-12)18(23)21-10-16-17(11-21)26-19(24)22(16)7-5-13-3-2-4-14(20)9-13/h2-4,6,8-9,16-17H,5,7,10-11H2,1H3/t16-,17+/m0/s1
• InChIKey: KWECMIMJUPGVMH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(2-methylfuran-3-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(2-methylfuran-3-carbonyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-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): 2.8695383
• LogD (pH = 7.4): 2.8695383
• Log P: 2.8695383
• Molar Refractivity: 96.0816 cm^3
• Polarizability: 36.677135 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.19
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4