(9aS)-N-[3-(benzyloxy)phenyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 463823
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(25-14-6-13-24-12-5-10-20(24)16-25)23-19-9-4-11-21(15-19)27-17-18-7-2-1-3-8-18/h1-4,7-9,11,15,20H,5-6,10,12-14,16-17H2,(H,23,26)/t20-/m0/s1
• InChIKey: LZZREIUFKZKIEU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-N-[3-(benzyloxy)phenyl]-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: (9aS)-N-[3-(benzyloxy)phenyl]-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• Synonyms: (9aS)-N-[3-(benzyloxy)phenyl]hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9940605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16945992
• LogD (pH = 7.4): 0.91964453
• Log P: 3.2642086
• Molar Refractivity: 108.5936 cm^3
• Polarizability: 41.414505 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -5.18
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4