(3S,9aR)-3-[(benzyloxy)methyl]-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 409224
• Molecular Formular: C26H29N5O4
• Molecular Mass: 475.53956
• Monoisotopic Mass: 475.22195443
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C26H29N5O4/c1-34-24-10-6-5-9-22(24)31-15-20(13-27-31)14-29-11-12-30-23(16-29)25(32)28-21(26(30)33)18-35-17-19-7-3-2-4-8-19/h2-10,13,15,21,23H,11-12,14,16-18H2,1H3,(H,28,32)/t21-,23+/m0/s1
• InChIKey: YBLYOXIEJMQLEB-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.65472
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.78845197
• LogD (pH = 7.4): 1.5839068
• Log P: 1.6142597
• Molar Refractivity: 131.138 cm^3
• Polarizability: 51.112236 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.53
• LOG S: -2.38
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 7