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

• ChemBase ID: 442194
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5ncccc5)ccc4)C[C@H]2CN1C1CCCC1)CCC3
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccn1c1ccccn1)C1CCCC1
• InChI: InChI=1S/C23H28N4O/c28-22-23-11-6-14-27(23)20(15-17(23)16-26(22)18-7-1-2-8-18)19-9-5-13-25(19)21-10-3-4-12-24-21/h3-5,9-10,12-13,17-18,20H,1-2,6-8,11,14-16H2/t17-,20-,23-/m0/s1
• InChIKey: KJADEQRQJUJVKZ-NYDSKATKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47091264
• LogD (pH = 7.4): 2.2363718
• Log P: 3.2937465
• Molar Refractivity: 119.003 cm^3
• Polarizability: 42.339535 Å^3
• Polar Surface Area: 41.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.3
• LOG S: -3.8
• Polar Surface Area: 41.37 Å^2