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

• ChemBase ID: 733440
• Molecular Formular: C20H19Cl2N3O4S
• Molecular Mass: 468.35356
• Monoisotopic Mass: 467.04733246
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)Cc2ccc(Cl)cc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H19Cl2N3O4S/c21-14-3-1-13(2-4-14)11-17-20(27)25-10-9-24(12-18(25)19(26)23-17)30(28,29)16-7-5-15(22)6-8-16/h1-8,17-18H,9-12H2,(H,23,26)/t17-,18+/m0/s1
• InChIKey: STJNJPYTXVWQHH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3417835
• LogD (pH = 7.4): 2.338579
• Log P: 2.3418248
• Molar Refractivity: 113.0428 cm^3
• Polarizability: 44.75974 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: 3.81
• LOG S: -2.9
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3