2-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 528272
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: c1(c(c(c(cc1Cl)OC)OC)Cl)CN1CC2N(CC1)CCC2
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C16H22Cl2N2O2/c1-21-14-8-13(17)12(15(18)16(14)22-2)10-19-6-7-20-5-3-4-11(20)9-19/h8,11H,3-7,9-10H2,1-2H3
• InChIKey: IRQDVYNFDYEIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: 2-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-hexahydro-1H-pyrrolo[1,2-a]piperazine
• Synonyms: 2-(2,6-dichloro-3,4-dimethoxybenzyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25133747
• LogD (pH = 7.4): 1.0748693
• Log P: 3.1200736
• Molar Refractivity: 90.398 cm^3
• Polarizability: 35.479042 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -3.26
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4