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

• ChemBase ID: 834886
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C(c1cccnc1O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C18H24N4O5/c23-16-13(3-1-4-19-16)17(24)21-11-14-15(12-21)27-18(25)22(14)6-2-5-20-7-9-26-10-8-20/h1,3-4,14-15H,2,5-12H2,(H,19,23)/t14-,15+/m0/s1
• InChIKey: CMVFFDPDQXGQJB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.014764
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7286342
• LogD (pH = 7.4): 0.4158571
• Log P: 0.49587607
• Molar Refractivity: 96.3426 cm^3
• Polarizability: 37.023678 Å^3
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -2.22
• LOG S: -1.36
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 5