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

• ChemBase ID: 562007
• Molecular Formular: C24H23N3O4S
• Molecular Mass: 449.52212
• Monoisotopic Mass: 449.14092723
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)Cc2ccccc2)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H23N3O4S/c28-23-22-16-26(32(30,31)20-11-10-18-8-4-5-9-19(18)15-20)12-13-27(22)24(29)21(25-23)14-17-6-2-1-3-7-17/h1-11,15,21-22H,12-14,16H2,(H,25,28)/t21-,22+/m0/s1
• InChIKey: LWMSALJTBZEPMU-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.74621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.12321
• LogD (pH = 7.4): 2.1230388
• Log P: 2.123212
• Molar Refractivity: 119.8834 cm^3
• Polarizability: 48.389065 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -2.59
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3