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

• ChemBase ID: 686761
• Molecular Formular: C16H18ClN3O4
• Molecular Mass: 351.78482
• Monoisotopic Mass: 351.09858375
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H18ClN3O4/c1-9(21)13-16(24)20-7-6-19(8-12(20)14(22)18-13)15(23)10-4-2-3-5-11(10)17/h2-5,9,12-13,21H,6-8H2,1H3,(H,18,22)/t9-,12-,13+/m1/s1
• InChIKey: MDMLFCVKERDOSZ-WQAKAFBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-(2-chlorobenzoyl)-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-(2-chlorobenzoyl)-3-[(1R)-1-hydroxyethyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-(2-chlorobenzoyl)-3-[(1R)-1-hydroxyethyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.894879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30428734
• LogD (pH = 7.4): -0.30550078
• Log P: -0.3042718
• Molar Refractivity: 86.502 cm^3
• Polarizability: 33.345734 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -1.08
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2