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

• ChemBase ID: 550927
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cscc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccsc1
• InChI: InChI=1S/C21H24N2O2S/c1-25-19-6-3-2-5-15(19)12-22-13-17-11-18(16-7-10-26-14-16)23-9-4-8-21(17,23)20(22)24/h2-3,5-7,10,14,17-18H,4,8-9,11-13H2,1H3/t17-,18-,21-/m0/s1
• InChIKey: UGFKKQGKZSDJHT-WFXMLNOXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12310038
• LogD (pH = 7.4): 1.8677062
• Log P: 3.0279834
• Molar Refractivity: 102.9849 cm^3
• Polarizability: 40.047474 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -3.2
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3