3-{[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}benzonitrile

• ChemBase ID: 829932
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(C#N)ccc1)CCCN1CCOCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c21-12-16-3-1-4-17(11-16)13-23-14-18-19(15-23)27-20(25)24(18)6-2-5-22-7-9-26-10-8-22/h1,3-4,11,18-19H,2,5-10,13-15H2/t18-,19+/m0/s1
• InChIKey: HXUJYLUXELAOKD-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0345967
• LogD (pH = 7.4): 1.1362389
• Log P: 1.2721568
• Molar Refractivity: 101.5976 cm^3
• Polarizability: 39.566093 Å^3
• Polar Surface Area: 69.04 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: 0.73
• LOG S: -1.78
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6