5-({4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

• ChemBase ID: 537830
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C22H24N4O3/c27-22(26-11-3-10-25-9-2-5-17(25)13-26)19-14-29-21(24-19)15-28-20-6-1-4-16-12-23-8-7-18(16)20/h1,4,6-8,12,14,17H,2-3,5,9-11,13,15H2/t17-/m0/s1
• InChIKey: SQMBGFASRHCSSG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• IUPAC Traditional name: 5-({4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• Synonyms: (9aS)-2-({2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9679915
• LogD (pH = 7.4): -0.4705165
• Log P: 1.3833964
• Molar Refractivity: 108.09 cm^3
• Polarizability: 42.66746 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.28
• LOG S: -3.61
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4