(3S,9aR)-3-[(benzyloxy)methyl]-8-(quinolin-8-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 727292
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1c3ncccc3ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H26N4O3/c30-24-22-15-28(14-20-9-4-8-19-10-5-11-26-23(19)20)12-13-29(22)25(31)21(27-24)17-32-16-18-6-2-1-3-7-18/h1-11,21-22H,12-17H2,(H,27,30)/t21-,22+/m0/s1
• InChIKey: VOWZKRAPJLMHTA-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(benzyloxy)methyl]-8-(quinolin-8-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(benzyloxy)methyl]-8-(quinolin-8-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-[(benzyloxy)methyl]-8-(8-quinolinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.912812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13532454
• LogD (pH = 7.4): 1.6286747
• Log P: 1.8437672
• Molar Refractivity: 120.2344 cm^3
• Polarizability: 48.126617 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -1.73
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6