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

• ChemBase ID: 608903
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)C1Cc2c(C1)cccc2)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O2/c22-19-21(15-7-3-4-8-15)17-11-20(12-18(17)23-19)16-9-13-5-1-2-6-14(13)10-16/h1-2,5-6,15-18H,3-4,7-12H2/t17-,18+/m0/s1
• InChIKey: JIXHTDUVCNOVEL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3372327
• LogD (pH = 7.4): 2.0659769
• Log P: 3.2989755
• Molar Refractivity: 88.065 cm^3
• Polarizability: 34.62313 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -3.49
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2