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

• ChemBase ID: 686862
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: N1(C(=O)c2cc(S(=O)(=O)C)ccc2)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)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C17H21NO3S/c1-12-6-7-14-10-18(11-15(14)8-12)17(19)13-4-3-5-16(9-13)22(2,20)21/h3-6,9,14-15H,7-8,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: MCIUNIOAACLMIE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.681402
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5541408
• LogD (pH = 7.4): 1.5541409
• Log P: 1.5541409
• Molar Refractivity: 88.216 cm^3
• Polarizability: 34.0179 Å^3
• Polar Surface Area: 54.45 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: 1.41
• LOG S: -2.73
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2