(1R,3S)-7-(4-fluoro-3-methylbenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 685309
• Molecular Formular: C18H24FNO3
• Molecular Mass: 321.3864632
• Monoisotopic Mass: 321.17402185
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1cc(c(cc1)F)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1ccc(c(c1)C)F)O
• InChI: InChI=1S/C18H24FNO3/c1-12-10-13(4-5-14(12)19)16(22)20-8-6-18(7-9-20)15(21)11-17(18,2)23-3/h4-5,10,15,21H,6-9,11H2,1-3H3/t15-,17+/m1/s1
• InChIKey: RHJBNRWZXKHQLQ-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7349235
• LogD (pH = 7.4): 1.7349237
• Log P: 1.7349237
• Molar Refractivity: 86.5287 cm^3
• Polarizability: 32.89397 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -2.77
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2