(3S,9aR)-3-[(benzyloxy)methyl]-8-(naphthalene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 637885
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C26H25N3O4/c30-24-23-15-28(25(31)21-11-10-19-8-4-5-9-20(19)14-21)12-13-29(23)26(32)22(27-24)17-33-16-18-6-2-1-3-7-18/h1-11,14,22-23H,12-13,15-17H2,(H,27,30)/t22-,23+/m0/s1
• InChIKey: ITUCDDTXFHHQKM-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(benzyloxy)methyl]-8-(naphthalene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(benzyloxy)methyl]-8-(naphthalene-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-[(benzyloxy)methyl]-8-(2-naphthoyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.788909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.032183
• LogD (pH = 7.4): 2.0320277
• Log P: 2.0321848
• Molar Refractivity: 123.0924 cm^3
• Polarizability: 48.477074 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.38
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5