1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3,3-diphenylpropan-1-one

• ChemBase ID: 543847
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CC(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CC(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C24H29NO3/c1-28-22-17-21(26)24(22)12-14-25(15-13-24)23(27)16-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-22,26H,12-17H2,1H3/t21-,22+/m1/s1
• InChIKey: RHCZYXARXDVGMR-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3,3-diphenylpropan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3,3-diphenylpropan-1-one
• Synonyms: (1R*,3S*)-7-(3,3-diphenylpropanoyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6437807
• LogD (pH = 7.4): 2.6437807
• Log P: 2.643781
• Molar Refractivity: 109.9289 cm^3
• Polarizability: 43.084827 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -4.84
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5