N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase ID: 558228
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N12[C@@H](C[C@H](NC(=O)c3oc(C#CC(O)(C)C)cc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,23)7-6-15-4-5-16(24-15)17(22)19-13-10-14-12-20(3)8-9-21(14)11-13/h4-5,13-14,23H,8-12H2,1-3H3,(H,19,22)/t13-,14-/m0/s1
• InChIKey: OLMLDIHARBQRBC-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• Synonyms: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.574784
• LogD (pH = 7.4): -0.8233274
• Log P: 0.3051889
• Molar Refractivity: 90.1123 cm^3
• Polarizability: 35.102947 Å^3
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -3.19
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 4