1-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]propyl}-4-(3-chlorophenyl)piperazine

• ChemBase ID: 624850
• Molecular Formular: C19H29ClN4
• Molecular Mass: 348.91336
• Monoisotopic Mass: 348.20807463
• SMILES: N1(c2cc(Cl)ccc2)CCN(CC1)CCCN1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H29ClN4/c20-17-3-1-4-18(13-17)23-11-9-22(10-12-23)6-2-7-24-8-5-16-14-21-15-19(16)24/h1,3-4,13,16,19,21H,2,5-12,14-15H2/t16-,19+/m0/s1
• InChIKey: PDEAKNBLBQHSJH-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]propyl}-4-(3-chlorophenyl)piperazine
• IUPAC Traditional name: 1-{3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propyl}-4-(3-chlorophenyl)piperazine
• Synonyms: (3aS,6aS)-1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8528628
• LogD (pH = 7.4): -1.7674416
• Log P: 2.2006474
• Molar Refractivity: 102.2018 cm^3
• Polarizability: 39.667984 Å^3
• Polar Surface Area: 21.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.3
• Polar Surface Area: 21.75 Å^2
• Rotatable Bonds: 5