(3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 860664
• Molecular Formular: C20H21N3O3S2
• Molecular Mass: 415.52904
• Monoisotopic Mass: 415.10243355
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CSCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C20H21N3O3S2/c24-18-16-11-22(20(26)17-7-4-10-28-17)8-9-23(16)19(25)15(21-18)13-27-12-14-5-2-1-3-6-14/h1-7,10,15-16H,8-9,11-13H2,(H,21,24)/t15-,16+/m0/s1
• InChIKey: VNXMKNZRNPCVBM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(thiophene-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-3-[(benzylthio)methyl]-8-(2-thienylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7566395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.691154
• LogD (pH = 7.4): 1.690987
• Log P: 1.6911561
• Molar Refractivity: 109.6637 cm^3
• Polarizability: 42.067787 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -3.04
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5