N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 768685
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N12[C@@H](C[C@H](NC(=O)c3ccc(cc3)CCC(O)(C)C)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-20(2,25)9-8-15-4-6-16(7-5-15)19(24)21-17-12-18-14-22(3)10-11-23(18)13-17/h4-7,17-18,25H,8-14H2,1-3H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: BQDWZHDZHMRKLE-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4229691
• LogD (pH = 7.4): 0.291753
• Log P: 1.584327
• Molar Refractivity: 101.568 cm^3
• Polarizability: 39.237186 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.24
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5