(1R,3S)-3-methoxy-7-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 665947
• Molecular Formular: C16H21F3N2O2
• Molecular Mass: 330.3453496
• Monoisotopic Mass: 330.15551258
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(Cc1cnc(C(F)(F)F)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(nc1)C(F)(F)F)O
• InChI: InChI=1S/C16H21F3N2O2/c1-23-14-8-13(22)15(14)4-6-21(7-5-15)10-11-2-3-12(20-9-11)16(17,18)19/h2-3,9,13-14,22H,4-8,10H2,1H3/t13-,14+/m1/s1
• InChIKey: OHHQZHDYDPNJOO-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0243833
• LogD (pH = 7.4): 0.7442746
• Log P: 1.4876544
• Molar Refractivity: 79.7486 cm^3
• Polarizability: 30.345053 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -1.29
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4