1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 732902
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: [C@@]12(C(=O)N3CCC(C#N)(CC3)c3ccccc3)[C@@H](CNC1)CNC2
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)[C@]12CNC[C@@H]2CNC1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c20-12-18(15-4-2-1-3-5-15)6-8-23(9-7-18)17(24)19-13-21-10-16(19)11-22-14-19/h1-5,16,21-22H,6-11,13-14H2/t16-,19-
• InChIKey: LHWAGEBUFVCOLU-RUCARUNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.921952
• LogD (pH = 7.4): -4.0840864
• Log P: 0.14222802
• Molar Refractivity: 92.6411 cm^3
• Polarizability: 36.182323 Å^3
• Polar Surface Area: 68.16 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: 1.8
• LOG S: -3.37
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 2