(5S,9aS,9bS)-5-(2,1,3-benzothiadiazol-5-yl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 766524
• Molecular Formular: C23H24N4OS
• Molecular Mass: 404.52786
• Monoisotopic Mass: 404.16708241
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc3c(nsn3)cc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc2c(c1)nsn2)Cc1ccccc1C
• InChI: InChI=1S/C23H24N4OS/c1-15-5-2-3-6-17(15)13-26-14-18-12-21(27-10-4-9-23(18,27)22(26)28)16-7-8-19-20(11-16)25-29-24-19/h2-3,5-8,11,18,21H,4,9-10,12-14H2,1H3/t18-,21-,23-/m0/s1
• InChIKey: GYWZAAMIPPLUMN-HARLFGEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(2,1,3-benzothiadiazol-5-yl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(2,1,3-benzothiadiazol-5-yl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(2,1,3-benzothiadiazol-5-yl)-2-(2-methylbenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7341076
• LogD (pH = 7.4): 3.476132
• Log P: 4.062263
• Molar Refractivity: 114.9395 cm^3
• Polarizability: 45.111656 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -3.42
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3