4-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]propoxy}benzamide

• ChemBase ID: 749160
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H23N3O2/c17-16(20)12-2-4-14(5-3-12)21-9-1-7-19-8-6-13-10-18-11-15(13)19/h2-5,13,15,18H,1,6-11H2,(H2,17,20)/t13-,15+/m0/s1
• InChIKey: SLDOIBXNMBSHQH-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy}benzamide
• Synonyms: 4-{3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.01826
• LogD (pH = 7.4): -2.7618818
• Log P: 0.33440822
• Molar Refractivity: 82.4599 cm^3
• Polarizability: 32.004097 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.04
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6