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

• ChemBase ID: 468683
• 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)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H25N3O4/c30-24-23-15-28(25(31)21-12-6-10-19-9-4-5-11-20(19)21)13-14-29(23)26(32)22(27-24)17-33-16-18-7-2-1-3-8-18/h1-12,22-23H,13-17H2,(H,27,30)/t22-,23+/m0/s1
• InChIKey: KEQAURAKQXSPJV-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.0320528
• Log P: 2.0321848
• Molar Refractivity: 123.0924 cm^3
• Polarizability: 48.479877 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.863933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0321832

供应商提供(Chembridge)

• Log P: 3.28
• LOG S: -3.23
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1