(1R,3S)-7-[1-(2-fluorophenyl)cyclopropanecarbonyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 534796
• Molecular Formular: C18H22FNO3
• Molecular Mass: 319.3705832
• Monoisotopic Mass: 319.15837179
• SMILES: C1(C(=O)N2CCC3([C@@H](C[C@@H]3O)O)CC2)(CC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C18H22FNO3/c19-13-4-2-1-3-12(13)17(5-6-17)16(23)20-9-7-18(8-10-20)14(21)11-15(18)22/h1-4,14-15,21-22H,5-11H2/t14-,15+
• InChIKey: VVGSTZHRFXQTSR-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[1-(2-fluorophenyl)cyclopropanecarbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[1-(2-fluorophenyl)cyclopropanecarbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9132391
• LogD (pH = 7.4): 0.9132392
• Log P: 0.9132392
• Molar Refractivity: 83.4228 cm^3
• Polarizability: 32.388493 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.43
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2