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

• ChemBase ID: 600382
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)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)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H22ClN3O2/c1-20-14-4-2-3-12(18)17(14)13(19-20)9-21-7-10-5-15(22)16(23)6-11(10)8-21/h2-4,10-11,15-16,22-23H,5-9H2,1H3/t10-,11+,15-,16-/m0/s1
• InChIKey: FAPYTVSGXLMYRU-OJXGSEEGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.136095
• LogD (pH = 7.4): 0.5959937
• Log P: 1.1464295
• Molar Refractivity: 101.0294 cm^3
• Polarizability: 36.15875 Å^3
• Polar Surface Area: 61.52 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: 0.95
• LOG S: -1.45
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 2