(1S,5R)-6-(cyclopropylmethyl)-3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 691290
• Molecular Formular: C15H21F3N4O
• Molecular Mass: 330.3486496
• Monoisotopic Mass: 330.16674597
• SMILES: c1(nc(on1)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)C(F)(F)F
• Canonical SMILES: FC(c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)(F)F
• InChI: InChI=1S/C15H21F3N4O/c16-15(17,18)14-19-13(23-20-14)9-21-5-11-3-4-12(8-21)22(7-11)6-10-1-2-10/h10-12H,1-9H2/t11-,12+/m0/s1
• InChIKey: RSBFNEMFKRUREQ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.54060644
• LogD (pH = 7.4): 1.2108605
• Log P: 2.6171215
• Molar Refractivity: 79.9919 cm^3
• Polarizability: 29.600452 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -2.63
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5