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

• ChemBase ID: 731803
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c23-17-6-15-11-22(12-16(15)7-18(17)24)10-13-8-20-19(21-9-13)14-4-2-1-3-5-14/h8-9,14-18,23-24H,1-7,10-12H2/t15-,16+,17-,18-/m0/s1
• InChIKey: MWGQCJYCIYJFLK-MHORFTMASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2564214
• LogD (pH = 7.4): 0.5311293
• Log P: 1.5747104
• Molar Refractivity: 94.0066 cm^3
• Polarizability: 36.661392 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: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -0.98
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3