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

• ChemBase ID: 315371
• Molecular Formular: C21H22ClN3O5S
• Molecular Mass: 463.93448
• Monoisotopic Mass: 463.0968695
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)Cc2ccc(cc2)OC)CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O5S/c1-30-16-6-2-14(3-7-16)12-18-21(27)25-11-10-24(13-19(25)20(26)23-18)31(28,29)17-8-4-15(22)5-9-17/h2-9,18-19H,10-13H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: IBBVCTLAVCAHSB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-(4-chlorobenzenesulfonyl)-3-[(4-methoxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-(4-chlorobenzenesulfonyl)-3-[(4-methoxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-[(4-chlorophenyl)sulfonyl]-3-(4-methoxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5800958
• LogD (pH = 7.4): 1.5790783
• Log P: 1.5801088
• Molar Refractivity: 114.7012 cm^3
• Polarizability: 45.383087 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.02
• LOG S: -2.02
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3