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

• ChemBase ID: 473416
• Molecular Formular: C17H23ClN4O3
• Molecular Mass: 366.84252
• Monoisotopic Mass: 366.1458683
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1ncc(cc1)Cl)CCCN1CCOCC1
• Canonical SMILES: Clc1ccc(nc1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C17H23ClN4O3/c18-13-2-3-16(19-10-13)21-11-14-15(12-21)25-17(23)22(14)5-1-4-20-6-8-24-9-7-20/h2-3,10,14-15H,1,4-9,11-12H2/t14-,15+/m0/s1
• InChIKey: BFRPFFOJKJXYBT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31870174
• LogD (pH = 7.4): 1.4842769
• Log P: 1.5635375
• Molar Refractivity: 94.7233 cm^3
• Polarizability: 36.54831 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.83
• LOG S: -1.57
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 5