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

• ChemBase ID: 464392
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)Oc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC1CCCCC1)Oc1cccc2c1cccc2
• InChI: InChI=1S/C25H29N3O4/c29-23-21-16-27(25(31)32-22-12-6-10-18-9-4-5-11-19(18)22)13-14-28(21)24(30)20(26-23)15-17-7-2-1-3-8-17/h4-6,9-12,17,20-21H,1-3,7-8,13-16H2,(H,26,29)/t20-,21+/m0/s1
• InChIKey: IHMPLCBILYJFDN-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.140077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2586598
• LogD (pH = 7.4): 3.2585907
• Log P: 3.2586606
• Molar Refractivity: 118.59 cm^3
• Polarizability: 47.565395 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: 4.86
• LOG S: -3.87
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4