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

• ChemBase ID: 611616
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1sc(nc1)C)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnc(s1)C
• InChI: InChI=1S/C21H25N3O2S/c1-14-22-11-19(27-14)18-10-16-13-23(12-15-4-6-17(26-2)7-5-15)20(25)21(16)8-3-9-24(18)21/h4-7,11,16,18H,3,8-10,12-13H2,1-2H3/t16-,18-,21-/m0/s1
• InChIKey: NVDLDRRSDXKOJO-MDKPJZGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45762146
• LogD (pH = 7.4): 1.3163337
• Log P: 2.1618385
• Molar Refractivity: 105.3123 cm^3
• Polarizability: 40.941673 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -2.65
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3