(3aR,5S,6S,7aS)-2-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 606294
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C20H23N3O3/c1-12-21-9-16(19(22-12)13-5-3-2-4-6-13)20(26)23-10-14-7-17(24)18(25)8-15(14)11-23/h2-6,9,14-15,17-18,24-25H,7-8,10-11H2,1H3/t14-,15+,17-,18-/m0/s1
• InChIKey: UURHZGNKBNYDEV-MVJTYMMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9595667
• LogD (pH = 7.4): 0.9597264
• Log P: 0.95972854
• Molar Refractivity: 97.8977 cm^3
• Polarizability: 38.604572 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.59
• LOG S: -2.58
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2