(1R,3S)-3-methoxy-7-[4-(trifluoromethyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 566046
• Molecular Formular: C15H19F3N2O2
• Molecular Mass: 316.3187696
• Monoisotopic Mass: 316.13986252
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(c1cc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1nccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C15H19F3N2O2/c1-22-12-9-11(21)14(12)3-6-20(7-4-14)13-8-10(2-5-19-13)15(16,17)18/h2,5,8,11-12,21H,3-4,6-7,9H2,1H3/t11-,12+/m1/s1
• InChIKey: CEUZEBXRWRTMHC-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[4-(trifluoromethyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[4-(trifluoromethyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[4-(trifluoromethyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2082874
• LogD (pH = 7.4): 1.8416995
• Log P: 1.8629087
• Molar Refractivity: 76.32 cm^3
• Polarizability: 28.178795 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.14
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3