(2R)-N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methoxy-2-phenylacetamide

• ChemBase ID: 635724
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N12[C@@H](C[C@H](NC(=O)[C@@H](c3ccccc3)OC)C1)CN(CC2)C
• Canonical SMILES: CO[C@H](c1ccccc1)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C17H25N3O2/c1-19-8-9-20-11-14(10-15(20)12-19)18-17(21)16(22-2)13-6-4-3-5-7-13/h3-7,14-16H,8-12H2,1-2H3,(H,18,21)/t14-,15-,16+/m0/s1
• InChIKey: NILHNWDDRLRIQF-HRCADAONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: (2R)-N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-methoxy-2-phenylacetamide
• Synonyms: (2R)-2-methoxy-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1458223
• LogD (pH = 7.4): -0.41968498
• Log P: 0.8294286
• Molar Refractivity: 86.4799 cm^3
• Polarizability: 34.074783 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -1.81
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4