(3aR,7aS)-2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 348750
• Molecular Formular: C13H18ClN3O2S
• Molecular Mass: 315.81892
• Monoisotopic Mass: 315.08082551
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Cc1nn(c(c1S(=O)(=O)N1C[C@@H]2[C@H](C1)CC=CC2)Cl)C
• InChI: InChI=1S/C13H18ClN3O2S/c1-9-12(13(14)16(2)15-9)20(18,19)17-7-10-5-3-4-6-11(10)8-17/h3-4,10-11H,5-8H2,1-2H3/t10-,11+
• InChIKey: UAQXZEQGGOGHMH-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.104129
• LogD (pH = 7.4): 1.104147
• Log P: 1.1041472
• Molar Refractivity: 91.3107 cm^3
• Polarizability: 30.98869 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.71
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 1