5-methyl-3-({8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 381478
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCN3C(C1)C(=O)N(CC3)C)c([nH]2)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-12-3-4-15-13(9-12)14(17(20-15)19(25)26)10-22-6-8-23-7-5-21(2)18(24)16(23)11-22/h3-4,9,16,20H,5-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: AOXZVQIBUWFEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-({8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-3-({8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole-2-carboxylic acid
• Synonyms: 5-methyl-3-[(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]-1H-indole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6564398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6047065
• LogD (pH = 7.4): -1.7903346
• Log P: -1.6082162
• Molar Refractivity: 99.3887 cm^3
• Polarizability: 39.00252 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.2
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 3