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

• ChemBase ID: 741303
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1c(C(=O)C)cccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1ccccc1C(=O)C)O
• InChI: InChI=1S/C19H25NO4/c1-13(21)14-6-4-5-7-15(14)17(23)20-10-8-19(9-11-20)16(22)12-18(19,2)24-3/h4-7,16,22H,8-12H2,1-3H3/t16-,18+/m1/s1
• InChIKey: OYAAYKCCTFGEGQ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6364478
• LogD (pH = 7.4): 0.63644785
• Log P: 0.6364479
• Molar Refractivity: 91.6739 cm^3
• Polarizability: 35.182255 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -1.32
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3