(1R,5S)-3-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 510951
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(C(=O)N2C[C@@H]3N[C@H](C2)CC3)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C18H19N3O5/c22-18(21-6-11-1-2-12(7-21)19-11)14-8-24-17(20-14)9-23-13-3-4-15-16(5-13)26-10-25-15/h3-5,8,11-12,19H,1-2,6-7,9-10H2/t11-,12+
• InChIKey: VJKNDTJLHKXHKR-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-3-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-3-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3551707
• LogD (pH = 7.4): -1.504295
• Log P: 0.851585
• Molar Refractivity: 89.0737 cm^3
• Polarizability: 34.940426 Å^3
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.66
• LOG S: -2.55
• Polar Surface Area: 86.06 Å^2
• Rotatable Bonds: 4