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

• ChemBase ID: 624910
• Molecular Formular: C20H22N2O2S
• Molecular Mass: 354.46588
• Monoisotopic Mass: 354.14019895
• SMILES: N1(C(=O)[C@@]23N([C@H](c4cscc4)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccsc1
• InChI: InChI=1S/C20H22N2O2S/c1-24-18-6-3-2-5-16(18)21-12-15-11-17(14-7-10-25-13-14)22-9-4-8-20(15,22)19(21)23/h2-3,5-7,10,13,15,17H,4,8-9,11-12H2,1H3/t15-,17-,20-/m0/s1
• InChIKey: ANPXIJNSNDJAGU-KNBMTAEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(2-methoxyphenyl)-5-(thiophen-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-(2-methoxyphenyl)-5-(thiophen-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2-methoxyphenyl)-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): 0.3819807
• LogD (pH = 7.4): 2.1549168
• Log P: 2.9614687
• Molar Refractivity: 98.1499 cm^3
• Polarizability: 38.19894 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: 3.87
• LOG S: -3.64
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2