4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 818113
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1cc(n(c1C)C)C#N)O
• InChI: InChI=1S/C16H23N3O2/c1-11-12(7-13(9-17)18(11)2)10-19-5-3-16(4-6-19)14(20)8-15(16)21/h7,14-15,20-21H,3-6,8,10H2,1-2H3/t14-,15+
• InChIKey: PBXRCVCBVNUYOV-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• Synonyms: 4-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6096258
• LogD (pH = 7.4): -0.8363927
• Log P: 0.07772037
• Molar Refractivity: 81.9569 cm^3
• Polarizability: 31.278843 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -0.27
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 2