4-methylphenyl (7S,9aR)-7-(cyclohexylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 392864
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)OC(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC1CCCCC1
• InChI: InChI=1S/C22H29N3O4/c1-15-7-9-17(10-8-15)29-22(28)24-11-12-25-19(14-24)20(26)23-18(21(25)27)13-16-5-3-2-4-6-16/h7-10,16,18-19H,2-6,11-14H2,1H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: CIIMGXCNHQJXNO-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl (7S,9aR)-7-(cyclohexylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: 4-methylphenyl (7S,9aR)-7-(cyclohexylmethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: 4-methylphenyl (7S,9aR)-7-(cyclohexylmethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7826042
• LogD (pH = 7.4): 2.7825284
• Log P: 2.7826052
• Molar Refractivity: 107.181 cm^3
• Polarizability: 41.857315 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -3.6
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4