8-(prop-2-ene-1-sulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 406674
• Molecular Formular: C10H17N3O3S
• Molecular Mass: 259.32528
• Monoisotopic Mass: 259.09906242
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCNC2=O)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C10H17N3O3S/c1-2-7-17(15,16)13-6-5-12-4-3-11-10(14)9(12)8-13/h2,9H,1,3-8H2,(H,11,14)
• InChIKey: IKRCNURKODACJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(prop-2-ene-1-sulfonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(prop-2-ene-1-sulfonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(allylsulfonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.439477
• LogD (pH = 7.4): -1.4224129
• Log P: -1.4221907
• Molar Refractivity: 63.7767 cm^3
• Polarizability: 25.572992 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -2.66
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2