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

• ChemBase ID: 577502
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)CC=C(C2)C)c1ccc(n2nccc2)cc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)S(=O)(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H21N3O2S/c1-14-3-4-15-12-20(13-16(15)11-14)24(22,23)18-7-5-17(6-8-18)21-10-2-9-19-21/h2-3,5-10,15-16H,4,11-13H2,1H3/t15-,16+/m1/s1
• InChIKey: SGUDYMDPLBXNMX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-5-methyl-2-[4-(1H-pyrazol-1-yl)benzenesulfonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-5-methyl-2-[4-(pyrazol-1-yl)benzenesulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-5-methyl-2-{[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5549843
• LogD (pH = 7.4): 2.5550406
• Log P: 2.5550413
• Molar Refractivity: 95.6536 cm^3
• Polarizability: 37.551178 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.6
• LOG S: -4.78
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2