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

• ChemBase ID: 437941
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc3c(cc1)cccc3)C2)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-21-25(12-10-16-6-3-4-11-22-16)18-13-24(14-19(18)27-21)20-9-8-15-5-1-2-7-17(15)23-20/h1-9,11,18-19H,10,12-14H2/t18-,19+/m0/s1
• InChIKey: BWJPZCXWHXEXTR-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(pyridin-2-yl)ethyl]-5-(quinolin-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[2-(pyridin-2-yl)ethyl]-5-(quinolin-2-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[2-(2-pyridinyl)ethyl]-5-(2-quinolinyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9202323
• LogD (pH = 7.4): 3.2929783
• Log P: 3.3000014
• Molar Refractivity: 100.6706 cm^3
• Polarizability: 40.105217 Å^3
• Polar Surface Area: 58.56 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: 2.47
• LOG S: -4.65
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4