(3R,9aR)-8-(4-chlorobenzoyl)-3-[(4-hydroxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 697532
• Molecular Formular: C21H20ClN3O4
• Molecular Mass: 413.8542
• Monoisotopic Mass: 413.11423382
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClN3O4/c22-15-5-3-14(4-6-15)20(28)24-9-10-25-18(12-24)19(27)23-17(21(25)29)11-13-1-7-16(26)8-2-13/h1-8,17-18,26H,9-12H2,(H,23,27)/t17-,18-/m1/s1
• InChIKey: BKHAFAJERKIYKQ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-8-(4-chlorobenzoyl)-3-[(4-hydroxyphenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-8-(4-chlorobenzoyl)-3-[(4-hydroxyphenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-8-(4-chlorobenzoyl)-3-(4-hydroxybenzyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6787736
• LogD (pH = 7.4): 1.6748352
• Log P: 1.6788242
• Molar Refractivity: 107.1394 cm^3
• Polarizability: 40.99237 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -2.5
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3