(3aR,5R,6S,7aS)-2-(2-methyl-6-propylpyrimidin-4-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 650067
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(c2nc(nc(c2)CCC)C)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H25N3O2/c1-3-4-13-7-16(18-10(2)17-13)19-8-11-5-14(20)15(21)6-12(11)9-19/h7,11-12,14-15,20-21H,3-6,8-9H2,1-2H3/t11-,12+,14+,15-
• InChIKey: ZHOAIAIDQGNTBO-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(2-methyl-6-propylpyrimidin-4-yl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(2-methyl-6-propylpyrimidin-4-yl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(2-methyl-6-propyl-4-pyrimidinyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46628755
• LogD (pH = 7.4): 1.6669585
• Log P: 1.765531
• Molar Refractivity: 82.8232 cm^3
• Polarizability: 31.409277 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: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.18
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3