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

• ChemBase ID: 716483
• Molecular Formular: C13H20ClN3O2
• Molecular Mass: 285.7698
• Monoisotopic Mass: 285.12440458
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[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)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H20ClN3O2/c1-7-13(14)10(16-15-7)6-17-4-8-2-11(18)12(19)3-9(8)5-17/h8-9,11-12,18-19H,2-6H2,1H3,(H,15,16)/t8-,9+,11+,12-
• InChIKey: PUMLGMUEFVKLGJ-CDJYRKNRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.512477
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4939885
• LogD (pH = 7.4): -0.7296512
• Log P: -0.026225043
• Molar Refractivity: 74.4769 cm^3
• Polarizability: 28.735645 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.15
• LOG S: -0.41
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2