2-(benzylamino)-1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase ID: 611453
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)CNCc1ccccc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CNCc1ccccc1)O
• InChI: InChI=1S/C19H28N2O4/c22-10-11-25-17-12-16(23)19(17)6-8-21(9-7-19)18(24)14-20-13-15-4-2-1-3-5-15/h1-5,16-17,20,22-23H,6-14H2/t16-,17+/m1/s1
• InChIKey: UWCJWUJZVLHLSS-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(benzylamino)-1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-7-(N-benzylglycyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.163018
• LogD (pH = 7.4): -1.4425774
• Log P: -0.51312906
• Molar Refractivity: 95.0016 cm^3
• Polarizability: 37.486008 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.4
• LOG S: -2.08
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7