(3R,9aR)-8-(4-chlorobenzenesulfonyl)-3-(hydroxymethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 558972
• Molecular Formular: C14H16ClN3O5S
• Molecular Mass: 373.81194
• Monoisotopic Mass: 373.04991931
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H](NC2=O)CO)CC1)c1ccc(cc1)Cl
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H16ClN3O5S/c15-9-1-3-10(4-2-9)24(22,23)17-5-6-18-12(7-17)13(20)16-11(8-19)14(18)21/h1-4,11-12,19H,5-8H2,(H,16,20)/t11-,12-/m1/s1
• InChIKey: VQIJOKREHYPQRJ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-8-(4-chlorobenzenesulfonyl)-3-(hydroxymethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-8-(4-chlorobenzenesulfonyl)-3-(hydroxymethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-8-[(4-chlorophenyl)sulfonyl]-3-(hydroxymethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.492971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.96549547
• LogD (pH = 7.4): -0.96854866
• Log P: -0.96545637
• Molar Refractivity: 85.1627 cm^3
• Polarizability: 34.027412 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.73
• LOG S: -0.44
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 2