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

• ChemBase ID: 646415
• Molecular Formular: C20H22N2O2S
• Molecular Mass: 354.46588
• Monoisotopic Mass: 354.14019895
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1cc(OC)ccc1)c1sccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccs1
• InChI: InChI=1S/C20H22N2O2S/c1-24-16-6-2-5-15(12-16)21-13-14-11-17(18-7-3-10-25-18)22-9-4-8-20(14,22)19(21)23/h2-3,5-7,10,12,14,17H,4,8-9,11,13H2,1H3/t14-,17-,20-/m0/s1
• InChIKey: JEIRBTIDGADLNL-VHFSOBRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(thiophen-2-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-(3-methoxyphenyl)-5-(thiophen-2-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(3-methoxyphenyl)-5-(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): 0.13491267
• LogD (pH = 7.4): 1.8645245
• Log P: 3.0939083
• Molar Refractivity: 97.934 cm^3
• Polarizability: 38.200485 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: -3.15
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2