8-(3-methanesulfonylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 847363
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: C12CN(C(=O)c3cc(S(=O)(=O)C)ccc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C15H19N3O4S/c1-23(21,22)12-4-2-3-11(9-12)15(20)18-8-7-17-6-5-16-14(19)13(17)10-18/h2-4,9,13H,5-8,10H2,1H3,(H,16,19)
• InChIKey: SHBAZXOHIMBNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-methanesulfonylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(3-methanesulfonylbenzoyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[3-(methylsulfonyl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Polarizability: 33.385426 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.130495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1081711
• LogD (pH = 7.4): -1.1062113
• Log P: -1.1061856
• Molar Refractivity: 85.5633 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -2.52