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

• ChemBase ID: 620128
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1c3c(ccn1)cccc3)C2)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1nccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c23-19-22(14-6-2-3-7-14)16-11-21(12-17(16)24-19)18-15-8-4-1-5-13(15)9-10-20-18/h1,4-5,8-10,14,16-17H,2-3,6-7,11-12H2/t16-,17+/m0/s1
• InChIKey: SCFBEPUIVLFBRZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.4435678
• Molar Refractivity: 90.8229 cm^3
• Polarizability: 36.201523 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4739802
• LogD (pH = 7.4): 3.3849723

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -3.78
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0