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

• ChemBase ID: 667726
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1(c(nc2c1cccc2)C(C)C)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)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)20-22-17-6-4-5-7-18(17)25(20)13-19(26)21-15-10-16-12-23(3)8-9-24(16)11-15/h4-7,14-16H,8-13H2,1-3H3,(H,21,26)/t15-,16-/m0/s1
• InChIKey: UCYZVYBXRVPDLI-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.521483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8971473
• LogD (pH = 7.4): 0.27413493
• Log P: 1.6182168
• Molar Refractivity: 102.6168 cm^3
• Polarizability: 41.32224 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.96
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4