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

• ChemBase ID: 743009
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-3-16(2)21-24(30)27-14-13-26(15-20(27)22(28)25-21)23(29)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16,20-21H,3,13-15H2,1-2H3,(H,25,28)/t16-,20+,21-/m0/s1
• InChIKey: NIVIGEMMJWZXBT-DQLDELGASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.21237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7013068
• LogD (pH = 7.4): 2.7012484
• Log P: 2.7013078
• Molar Refractivity: 114.4675 cm^3
• Polarizability: 45.32027 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -3.25
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3