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

• ChemBase ID: 736168
• Molecular Formular: C23H24N4O2S
• Molecular Mass: 420.52726
• Monoisotopic Mass: 420.16199703
• SMILES: N1(C(=O)[C@@]23N([C@H](c4n(c5nccs5)ccc4)C[C@H]2C1)CCC3)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1nccs1
• InChI: InChI=1S/C23H24N4O2S/c1-29-20-8-3-2-6-18(20)26-15-16-14-19(27-12-5-9-23(16,27)21(26)28)17-7-4-11-25(17)22-24-10-13-30-22/h2-4,6-8,10-11,13,16,19H,5,9,12,14-15H2,1H3/t16-,19-,23-/m0/s1
• InChIKey: VWKSUZNIBQKACA-NVVBAYIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-(2-methoxyphenyl)-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)-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-methoxyphenyl)-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): 1.2505357
• LogD (pH = 7.4): 2.9479306
• Log P: 3.4055893
• Molar Refractivity: 125.3557 cm^3
• Polarizability: 44.64296 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.77
• LOG S: -3.46
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3