1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 678028
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: [C@]12(C(=O)N3CCN(CC3)C/C=C/c3ccccc3)[C@H](CNC1)CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H28N4O/c25-19(20-15-21-13-18(20)14-22-16-20)24-11-9-23(10-12-24)8-4-7-17-5-2-1-3-6-17/h1-7,18,21-22H,8-16H2/b7-4+/t18-,20-
• InChIKey: HVFGLXBNDOOLJJ-SDAITKSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: cis-3a-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.547931
• LogD (pH = 7.4): -3.7686915
• Log P: 0.5028586
• Molar Refractivity: 101.6652 cm^3
• Polarizability: 39.558876 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.0
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4