(3aS,6aS)-1-methyl-5-(4-pentylbenzenesulfonyl)-octahydropyrrolo[3,4-b]pyrrole

• ChemBase ID: 628200
• Molecular Formular: C18H28N2O2S
• Molecular Mass: 336.49212
• Monoisotopic Mass: 336.18714915
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCN2C)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H28N2O2S/c1-3-4-5-6-15-7-9-17(10-8-15)23(21,22)20-13-16-11-12-19(2)18(16)14-20/h7-10,16,18H,3-6,11-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: AKHZKBNSJFGBOB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-methyl-5-(4-pentylbenzenesulfonyl)-octahydropyrrolo[3,4-b]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-methyl-5-(4-pentylbenzenesulfonyl)-hexahydropyrrolo[3,4-b]pyrrole
• Synonyms: (3aS,6aS)-1-methyl-5-[(4-pentylphenyl)sulfonyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1564848
• LogD (pH = 7.4): 2.8472056
• Log P: 3.2909617
• Molar Refractivity: 94.725 cm^3
• Polarizability: 37.68703 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.28
• LOG S: -4.3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5