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

• ChemBase ID: 350646
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O3/c1-22-9-14(17(21-22)13-5-3-2-4-6-13)10-23-7-8-24-16(11-23)18(26)20-15(12-25)19(24)27/h2-6,9,15-16,25H,7-8,10-12H2,1H3,(H,20,26)/t15-,16+/m0/s1
• InChIKey: KHPPAPHVZUPSKN-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-(hydroxymethyl)-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-(hydroxymethyl)-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-(hydroxymethyl)-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: 10.799383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7344034
• LogD (pH = 7.4): -0.36760616
• Log P: -0.2205514
• Molar Refractivity: 110.6169 cm^3
• Polarizability: 39.524906 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: -0.26
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 4