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

• ChemBase ID: 381471
• Molecular Formular: C24H26N4O2S
• Molecular Mass: 434.55384
• Monoisotopic Mass: 434.17764709
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3nccs3)ccc1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1nccs1
• InChI: InChI=1S/C24H26N4O2S/c1-30-21-8-3-2-6-17(21)15-26-16-18-14-20(28-12-5-9-24(18,28)22(26)29)19-7-4-11-27(19)23-25-10-13-31-23/h2-4,6-8,10-11,13,18,20H,5,9,12,14-16H2,1H3/t18-,20-,24-/m0/s1
• InChIKey: WUBSEMURPVEPPM-WXVUKLJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0155822
• LogD (pH = 7.4): 2.7785785
• Log P: 3.472104
• Molar Refractivity: 130.1907 cm^3
• Polarizability: 46.490295 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.13
• LOG S: -3.67
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4