(3S,9aR)-8-(2,5-dimethylbenzenesulfonyl)-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 421705
• 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)CCC)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H25N3O4S/c1-4-5-14-18(23)21-9-8-20(11-15(21)17(22)19-14)26(24,25)16-10-12(2)6-7-13(16)3/h6-7,10,14-15H,4-5,8-9,11H2,1-3H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: DTCCSXVGVZPNFZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-(2,5-dimethylbenzenesulfonyl)-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-(2,5-dimethylbenzenesulfonyl)-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-[(2,5-dimethylphenyl)sulfonyl]-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.840073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.471341
• LogD (pH = 7.4): 1.4712031
• Log P: 1.4713428
• Molar Refractivity: 98.0216 cm^3
• Polarizability: 38.565983 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: 3.02
• LOG S: -1.16
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1