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

• ChemBase ID: 435448
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n1c(N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)cc(nc1c1ccccc1)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-12-7-18(21-19(20-12)13-5-3-2-4-6-13)22-10-14-8-16(23)17(24)9-15(14)11-22/h2-7,14-17,23-24H,8-11H2,1H3/t14-,15+,16+,17-
• InChIKey: OAUUYKICPUGROE-ZYGGUILKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(6-methyl-2-phenylpyrimidin-4-yl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(6-methyl-2-phenylpyrimidin-4-yl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(6-methyl-2-phenyl-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): 1.780059
• LogD (pH = 7.4): 2.5140507
• Log P: 2.5396614
• Molar Refractivity: 104.382 cm^3
• Polarizability: 36.223972 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -2.85
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2