(1R,3S)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 731545
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)NCc1ccc(cc1)C)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)NCc1ccc(cc1)C)O
• InChI: InChI=1S/C17H24N2O3/c1-12-2-4-13(5-3-12)11-18-16(22)19-8-6-17(7-9-19)14(20)10-15(17)21/h2-5,14-15,20-21H,6-11H2,1H3,(H,18,22)/t14-,15+
• InChIKey: DIZMYBKYUYDLSG-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-1,3-dihydroxy-N-[(4-methylphenyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-1,3-dihydroxy-N-(4-methylbenzyl)-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32549
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.42894775
• LogD (pH = 7.4): 0.42894775
• Log P: 0.4289478
• Molar Refractivity: 84.4384 cm^3
• Polarizability: 32.641293 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.99
• LOG S: -2.27
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2