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

• ChemBase ID: 519591
• Molecular Formular: C23H23ClN4OS
• Molecular Mass: 438.97292
• Monoisotopic Mass: 438.12811006
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3nccs3)ccc1)Cc1cc(Cl)ccc1)CCC2
• Canonical SMILES: Clc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1nccs1
• InChI: InChI=1S/C23H23ClN4OS/c24-18-5-1-4-16(12-18)14-26-15-17-13-20(28-10-3-7-23(17,28)21(26)29)19-6-2-9-27(19)22-25-8-11-30-22/h1-2,4-6,8-9,11-12,17,20H,3,7,10,13-15H2/t17-,20-,23-/m0/s1
• InChIKey: RYQIVWHYPCDZML-NYDSKATKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(3-chlorophenyl)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-[(3-chlorophenyl)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-(3-chlorobenzyl)-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: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7292488
• LogD (pH = 7.4): 3.4973526
• Log P: 4.23382
• Molar Refractivity: 128.5323 cm^3
• Polarizability: 45.843563 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.93
• LOG S: -4.36
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4