(1R,3S)-7-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 827247
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(nc(nc2c1CCC2)N)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: Nc1nc(N2CCC3(CC2)[C@H](O)C[C@@H]3O)c2c(n1)CCC2
• InChI: InChI=1S/C15H22N4O2/c16-14-17-10-3-1-2-9(10)13(18-14)19-6-4-15(5-7-19)11(20)8-12(15)21/h11-12,20-21H,1-8H2,(H2,16,17,18)/t11-,12+
• InChIKey: QURNWUOHNILYJQ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381487
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3180741
• LogD (pH = 7.4): 0.0023852843
• Log P: 0.36755738
• Molar Refractivity: 81.5201 cm^3
• Polarizability: 30.005743 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.5
• LOG S: -1.75
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1