N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-dichloro-4-methylbenzamide

• ChemBase ID: 594024
• Molecular Formular: C16H21Cl2N3O
• Molecular Mass: 342.26344
• Monoisotopic Mass: 341.10616767
• SMILES: N12[C@@H](C[C@H](NC(=O)c3cc(c(c(c3)Cl)C)Cl)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C16H21Cl2N3O/c1-10-14(17)5-11(6-15(10)18)16(22)19-12-7-13-9-20(2)3-4-21(13)8-12/h5-6,12-13H,3-4,7-9H2,1-2H3,(H,19,22)/t12-,13-/m0/s1
• InChIKey: GPDVVFILJUMCPT-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-dichloro-4-methylbenzamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3,5-dichloro-4-methylbenzamide
• Synonyms: 3,5-dichloro-4-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.545803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32695764
• LogD (pH = 7.4): 1.4009748
• Log P: 2.642806
• Molar Refractivity: 90.9899 cm^3
• Polarizability: 35.01638 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.75
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2