N-(2,4-dimethylphenyl)-3-{octahydropyrrolo[1,2-a]piperazin-2-yl}-3-oxopropanamide

• ChemBase ID: 853627
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)CC(=O)Nc2c(cc(cc2)C)C)CC2N(CC1)CCC2
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H25N3O2/c1-13-5-6-16(14(2)10-13)19-17(22)11-18(23)21-9-8-20-7-3-4-15(20)12-21/h5-6,10,15H,3-4,7-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: NFMZDSVEVFPZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-{octahydropyrrolo[1,2-a]piperazin-2-yl}-3-oxopropanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-3-oxopropanamide
• Synonyms: N-(2,4-dimethylphenyl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1726675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0403885
• LogD (pH = 7.4): 0.61326605
• Log P: 2.083121
• Molar Refractivity: 92.2244 cm^3
• Polarizability: 34.747025 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.13
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3