1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase ID: 464762
• Molecular Formular: C18H23NO3S
• Molecular Mass: 333.44512
• Monoisotopic Mass: 333.1398646
• SMILES: N1(C(=O)Cc2ccc(S(=O)(=O)C)cc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23NO3S/c1-13-3-6-15-11-19(12-16(15)9-13)18(20)10-14-4-7-17(8-5-14)23(2,21)22/h3-5,7-8,15-16H,6,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HCZHVIIFSWOJTB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-methanesulfonylphenyl)ethanone
• Synonyms: (3aR*,7aS*)-5-methyl-2-{[4-(methylsulfonyl)phenyl]acetyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698215
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5343063
• LogD (pH = 7.4): 1.5343063
• Log P: 1.5343063
• Molar Refractivity: 92.2674 cm^3
• Polarizability: 36.070175 Å^3
• Polar Surface Area: 54.45 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: 2.02
• LOG S: -3.36
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3