(1R,3S)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 319929
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C1CCN(c3cc4c(cc3)CCC4)CC1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C1CCN(CC1)c1ccc2c(c1)CCC2)O
• InChI: InChI=1S/C22H32N2O2/c25-20-15-21(26)22(20)8-12-24(13-9-22)18-6-10-23(11-7-18)19-5-4-16-2-1-3-17(16)14-19/h4-5,14,18,20-21,25-26H,1-3,6-13,15H2/t20-,21+
• InChIKey: JGTAHGXVAWGIMF-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3817425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3538471
• LogD (pH = 7.4): 0.08562085
• Log P: 1.9996403
• Molar Refractivity: 105.7708 cm^3
• Polarizability: 40.627846 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -2.81
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 2