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

• ChemBase ID: 758892
• Molecular Formular: C17H23NO2S
• Molecular Mass: 305.43502
• Monoisotopic Mass: 305.14494998
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]3[C@@H](C2)CC=C(C3)C)cc1)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H23NO2S/c1-13-3-6-15-11-18(12-16(15)9-13)10-14-4-7-17(8-5-14)21(2,19)20/h3-5,7-8,15-16H,6,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: RUIPTNNXGANNOJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[(4-methanesulfonylphenyl)methyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[(4-methanesulfonylphenyl)methyl]-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-5-methyl-2-[4-(methylsulfonyl)benzyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.01635748
• LogD (pH = 7.4): 1.721645
• Log P: 2.1975453
• Molar Refractivity: 87.8869 cm^3
• Polarizability: 34.545235 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -2.41
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3