(1R,3S)-1,3-dihydroxy-N-(2-phenylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 779828
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)Nc1c(c3ccccc3)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-18-14-19(25)21(18)10-12-23(13-11-21)20(26)22-17-9-5-4-8-16(17)15-6-2-1-3-7-15/h1-9,18-19,24-25H,10-14H2,(H,22,26)/t18-,19+
• InChIKey: DNFUNBCKVZJCQC-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-1,3-dihydroxy-N-(2-phenylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-1,3-dihydroxy-N-(2-phenylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-N-biphenyl-2-yl-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.772778
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8558471
• LogD (pH = 7.4): 1.8558453
• Log P: 1.8558471
• Molar Refractivity: 101.4792 cm^3
• Polarizability: 39.965622 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: 1.95
• LOG S: -3.44
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2