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

• ChemBase ID: 503327
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1nccc(C#N)c1)CCCN1CCOCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c19-11-14-2-3-20-17(10-14)22-12-15-16(13-22)26-18(24)23(15)5-1-4-21-6-8-25-9-7-21/h2-3,10,15-16H,1,4-9,12-13H2/t15-,16+/m0/s1
• InChIKey: RTWOJMDJPHUXRC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4090308
• LogD (pH = 7.4): 0.73658925
• Log P: 0.815589
• Molar Refractivity: 95.6401 cm^3
• Polarizability: 36.482643 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.45
• LOG S: -1.99
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5