(1R,3S)-3-methoxy-7-(2-methyl-6-propylpyrimidin-4-yl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 598999
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(c1nc(nc(c1)CCC)C)CC2
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C17H27N3O2/c1-4-5-13-10-16(19-12(2)18-13)20-8-6-17(7-9-20)14(21)11-15(17)22-3/h10,14-15,21H,4-9,11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: QXCVKOJOBGEMOX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-(2-methyl-6-propylpyrimidin-4-yl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-(2-methyl-6-propylpyrimidin-4-yl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-(2-methyl-6-propylpyrimidin-4-yl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.090882
• Log P: 2.1904187
• Molar Refractivity: 87.6113 cm^3
• Polarizability: 33.31884 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.681802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8871399

供应商提供(Chembridge)

• Log P: 1.56
• LOG S: -2.76
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1