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

• ChemBase ID: 602749
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: C1(=O)[C@@]23N([C@H](c4c5c(non5)ccc4)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccc2c1non2
• InChI: InChI=1S/C22H22N4O3/c1-28-16-6-2-5-15(12-16)25-13-14-11-19(26-10-4-9-22(14,26)21(25)27)17-7-3-8-18-20(17)24-29-23-18/h2-3,5-8,12,14,19H,4,9-11,13H2,1H3/t14-,19-,22-/m0/s1
• InChIKey: ILOCQKUSTKIARF-DVXDUOKCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2775879
• LogD (pH = 7.4): 1.4851859
• Log P: 2.5310495
• Molar Refractivity: 107.1209 cm^3
• Polarizability: 42.189823 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.84
• LOG S: -2.45
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 2