4-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]pyrimidin-2-yl}morpholine

• ChemBase ID: 613823
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C15H23N5O/c1-2-20(14-10-16-9-13(1)14)11-12-7-17-15(18-8-12)19-3-5-21-6-4-19/h7-8,13-14,16H,1-6,9-11H2/t13-,14+/m0/s1
• InChIKey: NWRSYZLPIKOJCX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]pyrimidin-2-yl}morpholine
• IUPAC Traditional name: 4-{5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]pyrimidin-2-yl}morpholine
• Synonyms: (3aS,6aS)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3640552
• LogD (pH = 7.4): -2.887967
• Log P: 0.14905077
• Molar Refractivity: 82.6899 cm^3
• Polarizability: 31.493973 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.27
• LOG S: -0.07
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 3