N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 503548
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: N12[C@@H](C[C@H](NC(=O)c3oc(cc3)Cn3cncc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C17H23N5O2/c1-20-6-7-22-9-13(8-14(22)10-20)19-17(23)16-3-2-15(24-16)11-21-5-4-18-12-21/h2-5,12-14H,6-11H2,1H3,(H,19,23)/t13-,14-/m0/s1
• InChIKey: OJRUNYVSVPBWDN-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6775713
• LogD (pH = 7.4): -1.4625157
• Log P: -0.26877785
• Molar Refractivity: 91.0716 cm^3
• Polarizability: 34.552517 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.25
• LOG S: -1.84
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 4