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

• ChemBase ID: 853062
• Molecular Formular: C25H25N3O4S
• Molecular Mass: 463.5487
• Monoisotopic Mass: 463.1565773
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](N(C2=O)C)Cc2ccccc2)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(C)[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H25N3O4S/c1-26-22(15-18-7-3-2-4-8-18)25(30)28-14-13-27(17-23(28)24(26)29)33(31,32)21-12-11-19-9-5-6-10-20(19)16-21/h2-12,16,22-23H,13-15,17H2,1H3/t22-,23+/m0/s1
• InChIKey: PXQORIPOVXEMEB-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.979677
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.346888
• LogD (pH = 7.4): 2.346888
• Log P: 2.346888
• Molar Refractivity: 124.7801 cm^3
• Polarizability: 50.23017 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.3
• LOG S: -2.03
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3