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

• ChemBase ID: 651184
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H21N5O/c1-20-6-7-21-9-11(8-12(21)10-20)17-16(22)15-18-13-4-2-3-5-14(13)19-15/h2-5,11-12H,6-10H2,1H3,(H,17,22)(H,18,19)/t11-,12-/m0/s1
• InChIKey: YDEUSYAPRKLHOB-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.017698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.355683
• LogD (pH = 7.4): -0.6327116
• Log P: 0.12018514
• Molar Refractivity: 84.7268 cm^3
• Polarizability: 33.820705 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: 0.64
• LOG S: -1.93
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2