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

• ChemBase ID: 381189
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CNCC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCNC2
• InChI: InChI=1S/C15H19N3O3/c1-21-11-4-2-10(3-5-11)8-12-15(20)18-7-6-16-9-13(18)14(19)17-12/h2-5,12-13,16H,6-9H2,1H3,(H,17,19)/t12-,13+/m0/s1
• InChIKey: WCLTVSPQUVCLPI-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.049382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8161705
• LogD (pH = 7.4): -0.41020226
• Log P: -0.24344315
• Molar Refractivity: 76.5805 cm^3
• Polarizability: 30.085981 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: 0.68
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2