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

• ChemBase ID: 485295
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(C)C)C)CN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H29N5O2/c1-16(2)11-19-22(29)26-10-9-25(15-20(26)21(28)24(19)3)13-17-12-23-27(14-17)18-7-5-4-6-8-18/h4-8,12,14,16,19-20H,9-11,13,15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: OLEUSFVYEKTDMM-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-2-methyl-3-(2-methylpropyl)-8-[(1-phenylpyrazol-4-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-isobutyl-2-methyl-8-[(1-phenyl-1H-pyrazol-4-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.636406
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9963358
• LogD (pH = 7.4): 1.889434
• Log P: 1.9290276
• Molar Refractivity: 112.3376 cm^3
• Polarizability: 43.827213 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.68
• LOG S: -1.16
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4