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

• ChemBase ID: 493574
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C14H21N3O3/c1-20-14-15-4-9(5-16-14)6-17-7-10-2-12(18)13(19)3-11(10)8-17/h4-5,10-13,18-19H,2-3,6-8H2,1H3/t10-,11+,12+,13-
• InChIKey: CLRFJJZBEYFJIL-FNFFVJSTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1708162
• LogD (pH = 7.4): -1.4047275
• Log P: -0.3882206
• Molar Refractivity: 74.5892 cm^3
• Polarizability: 28.976341 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.35
• LOG S: 0.55
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 3