(1R,3S)-7-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 702948
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1cnc(nc1)c1ccc(cc1)Cl)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1cnc(nc1)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C19H22ClN3O2/c20-15-3-1-14(2-4-15)18-21-10-13(11-22-18)12-23-7-5-19(6-8-23)16(24)9-17(19)25/h1-4,10-11,16-17,24-25H,5-9,12H2/t16-,17+
• InChIKey: QNPJOYGOBOGYHN-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5122824
• LogD (pH = 7.4): 1.2448562
• Log P: 1.8583319
• Molar Refractivity: 108.4328 cm^3
• Polarizability: 38.55977 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -2.1
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3