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

• ChemBase ID: 475628
• Molecular Formular: C21H26ClN5O2
• Molecular Mass: 415.91644
• Monoisotopic Mass: 415.17750278
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(Cc1cn(nc1)c1cc(Cl)ccc1)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H26ClN5O2/c1-14(2)8-18-21(29)26-7-6-25(13-19(26)20(28)24-18)11-15-10-23-27(12-15)17-5-3-4-16(22)9-17/h3-5,9-10,12,14,18-19H,6-8,11,13H2,1-2H3,(H,24,28)/t18-,19+/m0/s1
• InChIKey: MJEBCFYYOCKCEU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.06809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.462113
• LogD (pH = 7.4): 2.2774453
• Log P: 2.3093963
• Molar Refractivity: 112.2457 cm^3
• Polarizability: 43.864162 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -2.67
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4