(9aS)-2-[(2R)-oxolane-2-carbonyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 674836
• Molecular Formular: C13H22N2O2
• Molecular Mass: 238.32598
• Monoisotopic Mass: 238.16812795
• SMILES: N1(C(=O)[C@@H]2OCCC2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C([C@H]1CCCO1)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C13H22N2O2/c16-13(12-5-2-9-17-12)15-8-3-7-14-6-1-4-11(14)10-15/h11-12H,1-10H2/t11-,12+/m0/s1
• InChIKey: AKAZKKGXBICVER-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-2-[(2R)-oxolane-2-carbonyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: (9aS)-2-[(2R)-oxolane-2-carbonyl]-octahydropyrrolo[1,2-a][1,4]diazepine
• Synonyms: (9aS)-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.938398
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1614058
• LogD (pH = 7.4): -1.9071105
• Log P: 0.23333988
• Molar Refractivity: 66.1257 cm^3
• Polarizability: 25.921558 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.3
• LOG S: -2.5
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 1