2-[(3aS,6aS)-1-(3-phenylpropyl)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]benzonitrile

• ChemBase ID: 320015
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@@H]2[C@H](C1)CCN2CCCc1ccccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1C[C@H]2[C@@H](C1)N(CC2)CCCc1ccccc1
• InChI: InChI=1S/C23H25N3O/c24-15-19-10-4-5-11-21(19)23(27)26-16-20-12-14-25(22(20)17-26)13-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,20,22H,6,9,12-14,16-17H2/t20-,22+/m0/s1
• InChIKey: KGSSTJHHSVTNDV-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,6aS)-1-(3-phenylpropyl)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[(3aS,6aS)-1-(3-phenylpropyl)-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]benzonitrile
• Synonyms: 2-{[(3aS,6aS)-1-(3-phenylpropyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4117742
• LogD (pH = 7.4): 2.0501575
• Log P: 3.5576744
• Molar Refractivity: 107.8905 cm^3
• Polarizability: 41.166348 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.93
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5