8-(2-phenylpyrimidine-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 530105
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1cnc(nc1)c1ccccc1)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c24-15-10-21-17(25)14-11-22(6-7-23(14)15)18(26)13-8-19-16(20-9-13)12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,21,25)
• InChIKey: LRRJXGMWOYEVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-phenylpyrimidine-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-(2-phenylpyrimidine-5-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[(2-phenylpyrimidin-5-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.856431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35414138
• LogD (pH = 7.4): -0.35427564
• Log P: -0.35413688
• Molar Refractivity: 103.3162 cm^3
• Polarizability: 35.542454 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -3.06
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2