(3aS,6aR)-5-(2H-1,3-benzodioxol-4-ylmethyl)-3-cyclopentyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 485007
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c2OCOc2ccc1)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C18H22N2O4/c21-18-20(13-5-1-2-6-13)14-9-19(10-16(14)24-18)8-12-4-3-7-15-17(12)23-11-22-15/h3-4,7,13-14,16H,1-2,5-6,8-11H2/t14-,16+/m0/s1
• InChIKey: RSDFDFCXPXWVSC-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.634419
• LogD (pH = 7.4): 2.4974716
• Log P: 2.5338922
• Molar Refractivity: 86.0971 cm^3
• Polarizability: 34.31517 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -1.25
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3