(1R,5R)-6-(2-methoxyethyl)-3-[4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 410244
• Molecular Formular: C16H22F3N3O
• Molecular Mass: 329.3605896
• Monoisotopic Mass: 329.171497
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O/c1-23-7-6-21-9-12-2-3-14(21)11-22(10-12)15-8-13(4-5-20-15)16(17,18)19/h4-5,8,12,14H,2-3,6-7,9-11H2,1H3/t12-,14-/m1/s1
• InChIKey: PYMGECXSGARCFU-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2-methoxyethyl)-3-[4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(2-methoxyethyl)-3-[4-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-methoxyethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.34223685
• LogD (pH = 7.4): 1.4648793
• Log P: 2.7061534
• Molar Refractivity: 83.5319 cm^3
• Polarizability: 30.824358 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -2.88
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5