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

• ChemBase ID: 477520
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1cnc(nc1)NCc1ccccc1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1cnc(nc1)NCc1ccccc1)O
• InChI: InChI=1S/C20H26N4O2/c25-17-10-18(26)20(17)6-8-24(9-7-20)14-16-12-22-19(23-13-16)21-11-15-4-2-1-3-5-15/h1-5,12-13,17-18,25-26H,6-11,14H2,(H,21,22,23)/t17-,18+
• InChIKey: MELIJCXVXFELCI-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185364
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3091667
• LogD (pH = 7.4): 0.35550526
• Log P: 0.7510285
• Molar Refractivity: 102.9693 cm^3
• Polarizability: 38.98994 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.42
• LOG S: -1.14
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5