(9aS)-2-[(5-ethylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 662953
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(C[C@H]2N(CCC1)CCC2)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C15H24N2O/c1-2-14-6-7-15(18-14)12-16-8-4-10-17-9-3-5-13(17)11-16/h6-7,13H,2-5,8-12H2,1H3/t13-/m0/s1
• InChIKey: VJWCPMCDYDOREL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-2-[(5-ethylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: (9aS)-2-[(5-ethylfuran-2-yl)methyl]-octahydropyrrolo[1,2-a][1,4]diazepine
• Synonyms: (9aS)-2-[(5-ethyl-2-furyl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6809939
• LogD (pH = 7.4): -0.73903835
• Log P: 2.0696168
• Molar Refractivity: 74.792 cm^3
• Polarizability: 28.970018 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -2.09
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3