4-{3-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propoxy}benzamide

• ChemBase ID: 336272
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(CC2)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)CCCOc1ccc(cc1)C(=O)N)O
• InChI: InChI=1S/C19H28N2O4/c1-24-17-13-16(22)19(17)7-10-21(11-8-19)9-2-12-25-15-5-3-14(4-6-15)18(20)23/h3-6,16-17,22H,2,7-13H2,1H3,(H2,20,23)/t16-,17+/m1/s1
• InChIKey: CNGQSZOJIUZLEB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propoxy}benzamide
• Synonyms: 4-{3-[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8698685
• LogD (pH = 7.4): -1.2284812
• Log P: 0.27180457
• Molar Refractivity: 96.1872 cm^3
• Polarizability: 37.32899 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.45
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 7