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

• ChemBase ID: 495465
• Molecular Formular: C13H18ClN3O3
• Molecular Mass: 299.75332
• Monoisotopic Mass: 299.10366913
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1nn(cc1Cl)C)O
• InChI: InChI=1S/C13H18ClN3O3/c1-16-7-8(14)11(15-16)12(20)17-4-2-13(3-5-17)9(18)6-10(13)19/h7,9-10,18-19H,2-6H2,1H3/t9-,10+
• InChIKey: HWGBHDZMDYRRIK-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42714795
• LogD (pH = 7.4): -0.42714778
• Log P: -0.42714772
• Molar Refractivity: 85.2179 cm^3
• Polarizability: 28.314856 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.08
• LOG S: -1.77
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 1