(1R,2R,6S,7S)-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 495048
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: n1c(occ1CN1C[C@H]2[C@H]([C@H]3O[C@@H]2CC3)C1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C15H22N2O2/c1-9(2)15-16-10(8-18-15)5-17-6-11-12(7-17)14-4-3-13(11)19-14/h8-9,11-14H,3-7H2,1-2H3/t11-,12+,13+,14-
• InChIKey: HAOUDVNUEVKISS-LVEBTZEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1131831
• LogD (pH = 7.4): 0.6489432
• Log P: 1.3371272
• Molar Refractivity: 71.9453 cm^3
• Polarizability: 28.36345 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -1.99
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3