(1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 710695
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C14H22N4O2/c1-9-7-12(15-2)17-13(16-9)18-5-3-14(4-6-18)10(19)8-11(14)20/h7,10-11,19-20H,3-6,8H2,1-2H3,(H,15,16,17)/t10-,11+
• InChIKey: SMCVFBSYTFRZLV-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[4-methyl-6-(methylamino)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[4-methyl-6-(methylamino)-2-pyrimidinyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8634633
• LogD (pH = 7.4): -0.61108834
• Log P: -0.08096987
• Molar Refractivity: 79.1476 cm^3
• Polarizability: 28.965336 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.69
• LOG S: -2.67
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 2