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

• ChemBase ID: 502491
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-3-11(2)15-18(25)22-9-8-21(10-14(22)16(23)20-15)17(24)12-4-6-13(19)7-5-12/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,20,23)/t11-,14+,15-/m0/s1
• InChIKey: UTALAMKQERUJMH-GLQYFDAESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.379899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6581218
• LogD (pH = 7.4): 1.6577243
• Log P: 1.6581271
• Molar Refractivity: 94.1361 cm^3
• Polarizability: 36.31614 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: 2.7
• LOG S: -2.0
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2