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

• ChemBase ID: 480587
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC2N(CC1)CCC2
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H25N3O2/c1-2-24-17-5-6-18-14(11-17)10-15(19(23)20-18)12-21-8-9-22-7-3-4-16(22)13-21/h5-6,10-11,16H,2-4,7-9,12-13H2,1H3,(H,20,23)
• InChIKey: AEZGZSSEZJSNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4995719
• LogD (pH = 7.4): -0.39657083
• Log P: 1.932489
• Molar Refractivity: 97.6109 cm^3
• Polarizability: 36.83757 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.33
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4