(3aS,6aR)-5-(cyclopropylmethyl)-3-[(2-methoxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 418275
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CC1CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)CC1CC1
• InChI: InChI=1S/C17H22N2O3/c1-21-15-5-3-2-4-13(15)9-19-14-10-18(8-12-6-7-12)11-16(14)22-17(19)20/h2-5,12,14,16H,6-11H2,1H3/t14-,16+/m0/s1
• InChIKey: LOHLAQQYOOPJND-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.029955814
• LogD (pH = 7.4): 1.7253263
• Log P: 2.1788628
• Molar Refractivity: 82.3222 cm^3
• Polarizability: 32.505108 Å^3
• Polar Surface Area: 42.01 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: 2.58
• LOG S: -1.44
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4