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

• ChemBase ID: 501283
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C[C@@H]2[C@H](C1)CNC2)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)CCOc1cccc(c1)CN1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C19H29N3O2/c1-2-16(13-22-14-17-11-20-12-18(17)15-22)10-19(3-1)24-9-6-21-4-7-23-8-5-21/h1-3,10,17-18,20H,4-9,11-15H2/t17-,18+
• InChIKey: VOUCVEGXEWUIAE-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.7602825
• LogD (pH = 7.4): -2.905
• Log P: 0.74689037
• Molar Refractivity: 96.4723 cm^3
• Polarizability: 38.03063 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.58
• LOG S: -1.1
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 6