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

• ChemBase ID: 777022
• 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)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cn(nc1c1ccccc1)C)C
• InChI: InChI=1S/C22H29N5O2/c1-15(2)11-18-22(29)27-10-9-26(14-19(27)21(28)23-18)13-17-12-25(3)24-20(17)16-7-5-4-6-8-16/h4-8,12,15,18-19H,9-11,13-14H2,1-3H3,(H,23,28)/t18-,19-/m1/s1
• InChIKey: XTVACDTYTPLZCP-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.321274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.566614
• LogD (pH = 7.4): 1.9335494
• Log P: 2.0804687
• Molar Refractivity: 122.7468 cm^3
• Polarizability: 44.42635 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: 2.94
• LOG S: -1.36
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4