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

• ChemBase ID: 631883
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(CC2)Cc1ccccc1)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c1-11(20)14-16(22)19-8-7-18(10-13(19)15(21)17-14)9-12-5-3-2-4-6-12/h2-6,11,13-14,20H,7-10H2,1H3,(H,17,21)/t11-,13+,14+/m0/s1
• InChIKey: UFJSJCLCWRBUDH-IACUBPJLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.969792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8578241
• LogD (pH = 7.4): -0.43715537
• Log P: -0.26491213
• Molar Refractivity: 81.3681 cm^3
• Polarizability: 31.865545 Å^3
• Polar Surface Area: 72.88 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: 0.94
• LOG S: 0.99
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3