8-[2-(4-methanesulfonylphenyl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 844618
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: C12CN(C(=O)Cc3ccc(S(=O)(=O)C)cc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O4S/c1-24(22,23)13-4-2-12(3-5-13)10-15(20)19-9-8-18-7-6-17-16(21)14(18)11-19/h2-5,14H,6-11H2,1H3,(H,17,21)
• InChIKey: UQJSJFIJCCHCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(4-methanesulfonylphenyl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[2-(4-methanesulfonylphenyl)acetyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{[4-(methylsulfonyl)phenyl]acetyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2163075
• LogD (pH = 7.4): -1.1272825
• Log P: -1.1260202
• Molar Refractivity: 89.6147 cm^3
• Polarizability: 35.422386 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.23
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3