(3aR,7aS)-N-(4-methanesulfonylphenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 460147
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: N1(C(=O)Nc2ccc(S(=O)(=O)C)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N2O3S/c1-22(20,21)15-8-6-14(7-9-15)17-16(19)18-10-12-4-2-3-5-13(12)11-18/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,17,19)/t12-,13+
• InChIKey: MNTZVFLVVNJBPB-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-(4-methanesulfonylphenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-(4-methanesulfonylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-[4-(methylsulfonyl)phenyl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.567461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3643042
• LogD (pH = 7.4): 1.3643014
• Log P: 1.3643042
• Molar Refractivity: 88.3953 cm^3
• Polarizability: 33.52813 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -2.9
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2