(1R,3S)-7-[4-(dimethylamino)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 566283
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)c1ccc(N(C)C)cc1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1ccc(cc1)N(C)C)O
• InChI: InChI=1S/C17H24N2O3/c1-18(2)13-5-3-12(4-6-13)16(22)19-9-7-17(8-10-19)14(20)11-15(17)21/h3-6,14-15,20-21H,7-11H2,1-2H3/t14-,15+
• InChIKey: WQAYCXPANRKMBK-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[4-(dimethylamino)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[4-(dimethylamino)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[4-(dimethylamino)benzoyl]-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): 0.25914982
• LogD (pH = 7.4): 0.26309055
• Log P: 0.26314107
• Molar Refractivity: 86.3103 cm^3
• Polarizability: 32.50797 Å^3
• Polar Surface Area: 64.01 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: 0.14
• LOG S: -2.85
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2