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

• ChemBase ID: 376670
• Molecular Formular: C26H25N3O4
• Molecular Mass: 443.4944
• Monoisotopic Mass: 443.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H25N3O4/c1-33-19-11-9-17(10-12-19)15-22-26(32)29-14-13-28(16-23(29)24(30)27-22)25(31)21-8-4-6-18-5-2-3-7-20(18)21/h2-12,22-23H,13-16H2,1H3,(H,27,30)/t22-,23+/m0/s1
• InChIKey: XSWMYLNDEASRQO-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.032431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.210149
• LogD (pH = 7.4): 2.2100606
• Log P: 2.2101502
• Molar Refractivity: 123.2671 cm^3
• Polarizability: 48.466484 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: 2.97
• LOG S: -2.76
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3