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

• ChemBase ID: 532344
• Molecular Formular: C20H23N3O4S
• Molecular Mass: 401.47932
• Monoisotopic Mass: 401.14092723
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CCC)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3O4S/c1-2-5-17-20(25)23-11-10-22(13-18(23)19(24)21-17)28(26,27)16-9-8-14-6-3-4-7-15(14)12-16/h3-4,6-9,12,17-18H,2,5,10-11,13H2,1H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: OHHSMUDGEGSFGK-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.767219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4339747
• LogD (pH = 7.4): 1.4338117
• Log P: 1.4339768
• Molar Refractivity: 104.3894 cm^3
• Polarizability: 42.487354 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: 3.2
• LOG S: -1.71
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1