8-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 445890
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1sc(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C18H20N4O3S/c1-25-15-5-3-2-4-13(15)18-20-8-12(26-18)10-21-6-7-22-14(11-21)17(24)19-9-16(22)23/h2-5,8,14H,6-7,9-11H2,1H3,(H,19,24)
• InChIKey: RBPSGDSCFDRWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.927735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.60283786
• LogD (pH = 7.4): 0.40113825
• Log P: 0.45498976
• Molar Refractivity: 107.469 cm^3
• Polarizability: 38.153595 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.73
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4