(3S,9aR)-8-(4-methylbenzenesulfonyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 495881
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CC(C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H25N3O4S/c1-12(2)10-15-18(23)21-9-8-20(11-16(21)17(22)19-15)26(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: DSARYEJOODJIER-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-(4-methylbenzenesulfonyl)-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-(4-methylbenzenesulfonyl)-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-isobutyl-8-[(4-methylphenyl)sulfonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.681791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.244938
• LogD (pH = 7.4): 1.2447394
• Log P: 1.2449405
• Molar Refractivity: 97.529 cm^3
• Polarizability: 38.63904 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: 2.92
• LOG S: -1.54
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2