4-{4-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 732454
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: [C@]12(C(=O)N3CCN(c4ccc(C#N)cc4)CC3)[C@H](CNC1)CNC2
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C18H23N5O/c19-9-14-1-3-16(4-2-14)22-5-7-23(8-6-22)17(24)18-12-20-10-15(18)11-21-13-18/h1-4,15,20-21H,5-8,10-13H2/t15-,18-
• InChIKey: QOYIXGGZZWEBQR-RZDIXWSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-{4-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]piperazin-1-yl}benzonitrile
• Synonyms: 4-[4-(cis-hexahydropyrrolo[3,4-c]pyrrol-3a(1H)-ylcarbonyl)piperazin-1-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.1485004
• LogD (pH = 7.4): -4.3106275
• Log P: -0.08431379
• Molar Refractivity: 92.9541 cm^3
• Polarizability: 35.63 Å^3
• Polar Surface Area: 71.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.16
• Polar Surface Area: 71.4 Å^2
• Rotatable Bonds: 2