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

• ChemBase ID: 741302
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(C[C@H]2[C@@H](C1)NCC2)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C15H21N3O2/c16-15(19)10-20-13-3-1-2-11(6-13)7-18-8-12-4-5-17-14(12)9-18/h1-3,6,12,14,17H,4-5,7-10H2,(H2,16,19)/t12-,14+/m0/s1
• InChIKey: HJECQUAQWVPCCL-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrol-5-ylmethyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{3-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl]phenoxy}acetamide
• Synonyms: 2-{3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylmethyl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9161656
• LogD (pH = 7.4): -3.0539877
• Log P: 0.01760114
• Molar Refractivity: 76.9465 cm^3
• Polarizability: 30.377445 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -2.6
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5