5,6,7-trimethoxy-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 559290
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CC2N(CC1)CCC2
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCN3C(C1)CCC3)c(=O)[nH]2
• InChI: InChI=1S/C20H27N3O4/c1-25-17-10-16-15(18(26-2)19(17)27-3)9-13(20(24)21-16)11-22-7-8-23-6-4-5-14(23)12-22/h9-10,14H,4-8,11-12H2,1-3H3,(H,21,24)
• InChIKey: QNSRMSVKQILZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxy-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.366849
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1713974
• LogD (pH = 7.4): -1.0677559
• Log P: 1.2603385
• Molar Refractivity: 105.7887 cm^3
• Polarizability: 40.045296 Å^3
• Polar Surface Area: 63.27 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: 1.84
• LOG S: -3.49
• Polar Surface Area: 67.03 Å^2
• Rotatable Bonds: 5