4-(3-{2-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-ylmethyl]phenoxy}propyl)morpholine

• ChemBase ID: 731531
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(Cc2c(OCCCN3CCOCC3)cccc2)C[C@H]2[C@@H](C1)NCC2
• Canonical SMILES: O1CCN(CC1)CCCOc1ccccc1CN1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C20H31N3O2/c1-2-5-20(25-11-3-8-22-9-12-24-13-10-22)18(4-1)15-23-14-17-6-7-21-19(17)16-23/h1-2,4-5,17,19,21H,3,6-16H2/t17-,19+/m0/s1
• InChIKey: TVSVECXXWSIJRY-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-ylmethyl]phenoxy}propyl)morpholine
• IUPAC Traditional name: 4-(3-{2-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl]phenoxy}propyl)morpholine
• Synonyms: (3aS*,6aS*)-5-[2-(3-morpholin-4-ylpropoxy)benzyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1072564
• LogD (pH = 7.4): -2.0139613
• Log P: 1.2066642
• Molar Refractivity: 100.9987 cm^3
• Polarizability: 39.874615 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -1.77
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 7