N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methyl-1H-1,3-benzodiazole-4-carboxamide

• ChemBase ID: 846854
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c12c(C(=O)N[C@H]3C[C@@H]4N(C3)CCN(C4)C)cccc2[nH]c(n1)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C17H23N5O/c1-11-18-15-5-3-4-14(16(15)19-11)17(23)20-12-8-13-10-21(2)6-7-22(13)9-12/h3-5,12-13H,6-10H2,1-2H3,(H,18,19)(H,20,23)/t12-,13-/m0/s1
• InChIKey: HERKKVLLJUXVAD-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.530519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8794484
• LogD (pH = 7.4): -0.9949345
• Log P: 0.3306181
• Molar Refractivity: 89.6903 cm^3
• Polarizability: 35.577316 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.46
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2