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

• ChemBase ID: 489205
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cnccc1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O3/c23-18-22(6-2-5-20-7-9-24-10-8-20)16-13-21(14-17(16)25-18)12-15-3-1-4-19-11-15/h1,3-4,11,16-17H,2,5-10,12-14H2/t16-,17+/m0/s1
• InChIKey: DTGPVHLJJFTSQE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1035867
• LogD (pH = 7.4): 0.06312781
• Log P: 0.19838822
• Molar Refractivity: 93.7191 cm^3
• Polarizability: 36.842693 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.2
• LOG S: -0.56
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 6