2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 320427
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)CC=C(C2)C)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N2O2S/c1-14-6-7-17-12-20(13-18(17)10-14)23(21,22)19-9-8-15-4-2-3-5-16(15)11-19/h2-6,17-18H,7-13H2,1H3/t17-,18+/m1/s1
• InChIKey: PCMCJTVASPWKOL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-ylsulfonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.110356
• LogD (pH = 7.4): 2.110356
• Log P: 2.110356
• Molar Refractivity: 93.6332 cm^3
• Polarizability: 36.751648 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.51
• LOG S: -3.77
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0