4-[(3aS,6aS)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole-1-carbonyl]morpholine

• ChemBase ID: 626910
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: N1(C(=O)N2CCOCC2)[C@@H]2CN(c3ncccn3)C[C@@H]2CC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CN(C2)c1ncccn1)N1CCOCC1
• InChI: InChI=1S/C15H21N5O2/c21-15(18-6-8-22-9-7-18)20-5-2-12-10-19(11-13(12)20)14-16-3-1-4-17-14/h1,3-4,12-13H,2,5-11H2/t12-,13+/m0/s1
• InChIKey: NUYBGUUTHMSFSR-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole-1-carbonyl]morpholine
• IUPAC Traditional name: 4-[(3aS,6aS)-5-(pyrimidin-2-yl)-hexahydropyrrolo[3,4-b]pyrrole-1-carbonyl]morpholine
• Synonyms: (3aS,6aS)-1-(morpholin-4-ylcarbonyl)-5-pyrimidin-2-yloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.070750326
• LogD (pH = 7.4): -0.068624295
• Log P: -0.068597116
• Molar Refractivity: 82.1832 cm^3
• Polarizability: 30.838942 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.4
• LOG S: -1.75
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1