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

• ChemBase ID: 438070
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C14H21N3O2S/c1-3-16-10-14(7-15-16)20(18,19)17-8-12-5-4-11(2)6-13(12)9-17/h4,7,10,12-13H,3,5-6,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: GFMOMRQGAIAMIA-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2538884
• LogD (pH = 7.4): 1.2538909
• Log P: 1.2538909
• Molar Refractivity: 90.9439 cm^3
• Polarizability: 30.918163 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: 2.59
• LOG S: -3.57
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2