3,5-dimethoxy-2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzoic acid

• ChemBase ID: 739154
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC2N(CC1)CCC2
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H24N2O4/c1-22-13-8-14(17(20)21)15(16(9-13)23-2)11-18-6-7-19-5-3-4-12(19)10-18/h8-9,12H,3-7,10-11H2,1-2H3,(H,20,21)
• InChIKey: FKUJSEOIKKDUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzoic acid
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-3,5-dimethoxybenzoic acid
• Synonyms: 2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-3,5-dimethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.310436
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1636293
• LogD (pH = 7.4): -1.1637065
• Log P: -1.1620308
• Molar Refractivity: 88.0446 cm^3
• Polarizability: 34.026432 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.35
• LOG S: -2.69
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5