4-(4-{3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]phenoxy}butyl)morpholine

• ChemBase ID: 326536
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C[C@@H]2[C@H](C1)CNC2)Cc1cc(OCCCCN2CCOCC2)ccc1
• Canonical SMILES: C(COc1cccc(c1)CN1C[C@@H]2[C@H](C1)CNC2)CCN1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1(6-23-7-10-25-11-8-23)2-9-26-21-5-3-4-18(12-21)15-24-16-19-13-22-14-20(19)17-24/h3-5,12,19-20,22H,1-2,6-11,13-17H2/t19-,20+
• InChIKey: CQJZTEGHJZAMDD-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.050047
• LogD (pH = 7.4): -2.6438963
• Log P: 1.3242128
• Molar Refractivity: 105.9823 cm^3
• Polarizability: 41.718388 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.01
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 8