(3S,9aR)-3-[(2S)-butan-2-yl]-8-(4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 647931
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-13(3)16-19(25)22-10-9-21(11-15(22)17(23)20-16)18(24)14-7-5-12(2)6-8-14/h5-8,13,15-16H,4,9-11H2,1-3H3,(H,20,23)/t13-,15+,16-/m0/s1
• InChIKey: HCWVYPRSBUVQBE-IMJJTQAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(4-methylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-(4-methylbenzoyl)-3-[(1S)-1-methylpropyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.05058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5675025
• LogD (pH = 7.4): 1.5674177
• Log P: 1.5675037
• Molar Refractivity: 94.3725 cm^3
• Polarizability: 36.16309 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -1.9
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2