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

• ChemBase ID: 392189
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(O)ccc1)CCCN1CCOCC1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C19H27N3O4/c23-16-4-1-3-15(11-16)12-21-13-17-18(14-21)26-19(24)22(17)6-2-5-20-7-9-25-10-8-20/h1,3-4,11,17-18,23H,2,5-10,12-14H2/t17-,18+/m0/s1
• InChIKey: LZXVESJFXKVIIN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.417797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2026026
• LogD (pH = 7.4): 0.97114486
• Log P: 1.1124953
• Molar Refractivity: 97.8569 cm^3
• Polarizability: 38.348206 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -0.73
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 6