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

• ChemBase ID: 332460
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: N1(c2ncc(CS(=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)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H22N2O2S/c1-12-3-5-14-9-18(10-15(14)7-12)16-6-4-13(8-17-16)11-21(2,19)20/h3-4,6,8,14-15H,5,7,9-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: BRHVQNPOLSKPMJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[5-(methanesulfonylmethyl)pyridin-2-yl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[5-(methanesulfonylmethyl)pyridin-2-yl]-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-5-methyl-2-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.480434
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86743736
• LogD (pH = 7.4): 1.4831809
• Log P: 1.5031137
• Molar Refractivity: 86.9304 cm^3
• Polarizability: 33.296658 Å^3
• Polar Surface Area: 50.27 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: 1.75
• LOG S: -2.93
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3