(1R,3S)-7-[2-(4-fluorophenoxy)ethyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 698913
• Molecular Formular: C18H26FNO3
• Molecular Mass: 323.4023432
• Monoisotopic Mass: 323.18967192
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(CC2)CCOc1ccc(F)cc1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)CCOc1ccc(cc1)F)O
• InChI: InChI=1S/C18H26FNO3/c1-17(22-2)13-16(21)18(17)7-9-20(10-8-18)11-12-23-15-5-3-14(19)4-6-15/h3-6,16,21H,7-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: DXSCYBRRKZNNRS-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.58
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.38

JChem

• Molar Refractivity: 87.098 cm^3
• Polarizability: 34.15563 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.664741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1476556
• LogD (pH = 7.4): 0.5898812
• Log P: 1.7844832