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

• ChemBase ID: 367540
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1n(c3nccs3)ccc1)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1nccs1
• InChI: InChI=1S/C17H20N4OS/c1-19-11-12-10-14(21-8-3-5-17(12,21)15(19)22)13-4-2-7-20(13)16-18-6-9-23-16/h2,4,6-7,9,12,14H,3,5,8,10-11H2,1H3/t12-,14-,17-/m0/s1
• InChIKey: NCJKNWCLGRSTMS-JDFRZJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-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-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-methyl-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): -0.6810777
• LogD (pH = 7.4): 1.0922246
• Log P: 1.9053022
• Molar Refractivity: 99.1149 cm^3
• Polarizability: 34.392128 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.73
• LOG S: -1.59
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2