1-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-[(3,4-dichlorophenyl)methyl]piperazine

• ChemBase ID: 417469
• Molecular Formular: C18H24Cl2N4O
• Molecular Mass: 383.31536
• Monoisotopic Mass: 382.13271677
• SMILES: [C@]12(C(=O)N3CCN(Cc4cc(c(cc4)Cl)Cl)CC3)[C@@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)N1CCN(CC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H24Cl2N4O/c19-15-2-1-13(7-16(15)20)10-23-3-5-24(6-4-23)17(25)18-11-21-8-14(18)9-22-12-18/h1-2,7,14,21-22H,3-6,8-12H2/t14-,18-
• InChIKey: BGYWPPKOFPJRBB-PPUGGXLSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.201263
• LogD (pH = 7.4): -3.129257
• Log P: 1.1010323
• Molar Refractivity: 100.9562 cm^3
• Polarizability: 39.80529 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.63
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3