1-{3-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 366492
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)c1cc(C(=O)C)ccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cccc(c1)C(=O)C)O
• InChI: InChI=1S/C19H26N2O4/c1-13(22)14-3-2-4-15(11-14)18(24)21-8-5-19(6-9-21)16(23)12-17(19)25-10-7-20/h2-4,11,16-17,23H,5-10,12,20H2,1H3/t16-,17+/m1/s1
• InChIKey: VXJWYHMQEMEVOV-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]phenyl}ethanone
• Synonyms: 1-(3-{[(1S*,3R*)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.655285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4241724
• LogD (pH = 7.4): -2.448163
• Log P: -0.44111258
• Molar Refractivity: 94.9855 cm^3
• Polarizability: 36.70892 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.64
• LOG S: -2.49
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5