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

• ChemBase ID: 464299
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: C1(=O)[C@@]23N([C@H](c4c(ccs4)C)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1sccc1C
• InChI: InChI=1S/C21H24N2O2S/c1-14-7-10-26-19(14)18-11-15-13-22(16-5-3-6-17(12-16)25-2)20(24)21(15)8-4-9-23(18)21/h3,5-7,10,12,15,18H,4,8-9,11,13H2,1-2H3/t15-,18-,21-/m0/s1
• InChIKey: UOBNHXQFOXYORY-XERREHJYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4172608
• LogD (pH = 7.4): 2.0204942
• Log P: 3.6073296
• Molar Refractivity: 102.9752 cm^3
• Polarizability: 39.957275 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.32
• LOG S: -3.67
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2