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

• ChemBase ID: 698119
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1OC)C
• InChI: InChI=1S/C22H29N5O3/c1-4-15(2)20-22(29)26-10-9-25(14-18(26)21(28)24-20)12-16-11-23-27(13-16)17-7-5-6-8-19(17)30-3/h5-8,11,13,15,18,20H,4,9-10,12,14H2,1-3H3,(H,24,28)/t15-,18+,20-/m0/s1
• InChIKey: QEOCTDZNOGAITL-CVAIRZPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.006574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7998268
• LogD (pH = 7.4): 1.5954044
• Log P: 1.625634
• Molar Refractivity: 113.8271 cm^3
• Polarizability: 44.512844 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.33
• LOG S: -1.55
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4