(1R,3S)-7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 511126
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: c1(C(=O)N2CCC3([C@H](C[C@H]3O)O)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C18H20FN3O3/c19-12-3-1-2-11(8-12)16-13(10-20-21-16)17(25)22-6-4-18(5-7-22)14(23)9-15(18)24/h1-3,8,10,14-15,23-24H,4-7,9H2,(H,20,21)/t14-,15+
• InChIKey: DPZLBQIRIFSFNQ-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.556508
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6350323
• LogD (pH = 7.4): 0.634758
• Log P: 0.6350588
• Molar Refractivity: 90.5497 cm^3
• Polarizability: 35.12965 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.13
• LOG S: -2.92
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2