2-oxo-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase ID: 549363
• Molecular Formular: C13H18N4O4S2
• Molecular Mass: 358.43642
• Monoisotopic Mass: 358.07694708
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C13H18N4O4S2/c18-11(8-15-23(20,21)12-2-1-7-22-12)17-6-5-16-4-3-14-13(19)10(16)9-17/h1-2,7,10,15H,3-6,8-9H2,(H,14,19)
• InChIKey: SWGAKVUFVAVQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-oxo-2-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-S-(thiophen-2-yl)ethanesulfonamido
• Synonyms: N-[2-oxo-2-(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)ethyl]thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4364045
• LogD (pH = 7.4): -1.3671412
• Log P: -1.3499489
• Molar Refractivity: 83.7084 cm^3
• Polarizability: 33.535 Å^3
• Polar Surface Area: 98.82 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: 0.43
• LOG S: -2.18
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3