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

• ChemBase ID: 582508
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(CC2)Cc1ccc(cc1)OC)[C@@H](O)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)[C@@H](O)C
• InChI: InChI=1S/C17H23N3O4/c1-11(21)15-17(23)20-8-7-19(10-14(20)16(22)18-15)9-12-3-5-13(24-2)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3,(H,18,22)/t11-,14+,15+/m0/s1
• InChIKey: ACVSIVFQZILKBY-NILFDRSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.674492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6515915
• LogD (pH = 7.4): -0.50263125
• Log P: -0.4225834
• Molar Refractivity: 87.8313 cm^3
• Polarizability: 34.402603 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: 1.19
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3