4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole

• ChemBase ID: 569098
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H23N3O5/c24-20(23-8-2-7-22-6-1-3-14(22)10-23)16-11-26-19(21-16)12-25-15-4-5-17-18(9-15)28-13-27-17/h4-5,9,11,14H,1-3,6-8,10,12-13H2/t14-/m0/s1
• InChIKey: NRCAXMOMAANMAH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.074915
• LogD (pH = 7.4): -0.6185311
• Log P: 1.2348256
• Molar Refractivity: 99.5636 cm^3
• Polarizability: 38.598545 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.41
• LOG S: -2.36
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 4