methyl 1-methyl-5-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 483525
• Molecular Formular: C14H20N4O5S
• Molecular Mass: 356.3974
• Monoisotopic Mass: 356.11544076
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C14H20N4O5S/c1-16-10(14(20)23-2)3-4-12(16)24(21,22)18-8-7-17-6-5-15-13(19)11(17)9-18/h3-4,11H,5-9H2,1-2H3,(H,15,19)
• InChIKey: WCHAZBVCOSNIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-5-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-methyl-5-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-ylsulfonyl}pyrrole-2-carboxylate
• Synonyms: methyl 1-methyl-5-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8838493
• LogD (pH = 7.4): -0.8748905
• Log P: -0.87477434
• Molar Refractivity: 85.4508 cm^3
• Polarizability: 33.84388 Å^3
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.12
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 3