N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetamide

• ChemBase ID: 474141
• Molecular Formular: C17H22ClN5O
• Molecular Mass: 347.84248
• Monoisotopic Mass: 347.15128803
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H22ClN5O/c1-22-4-5-23-9-12(7-13(23)10-22)19-17(24)8-16-20-14-3-2-11(18)6-15(14)21-16/h2-3,6,12-13H,4-5,7-10H2,1H3,(H,19,24)(H,20,21)/t12-,13-/m0/s1
• InChIKey: PCISVJJMSBKEBM-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-(5-chloro-1H-1,3-benzodiazol-2-yl)acetamide
• Synonyms: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.524993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9935048
• LogD (pH = 7.4): -0.22321285
• Log P: 1.0511152
• Molar Refractivity: 93.583 cm^3
• Polarizability: 37.727974 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.13
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3