(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(naphthalen-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 653207
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc2c(cc1)cccc2)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H29N3O3/c27-23-26(9-3-8-24-10-12-28-13-11-24)21-16-25(17-22(21)29-23)15-18-6-7-19-4-1-2-5-20(19)14-18/h1-2,4-7,14,21-22H,3,8-13,15-17H2/t21-,22+/m0/s1
• InChIKey: RUCXKEVZLNYBIT-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(naphthalen-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(naphthalen-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-5-(2-naphthylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6277717
• LogD (pH = 7.4): 2.0678804
• Log P: 2.4055374
• Molar Refractivity: 112.3262 cm^3
• Polarizability: 45.235096 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -3.24
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6