(3S,9aR)-3-(4-aminobutyl)-8-[(3-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 438739
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1c(ccs1)C)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1sccc1C
• InChI: InChI=1S/C17H26N4O2S/c1-12-5-9-24-15(12)11-20-7-8-21-14(10-20)16(22)19-13(17(21)23)4-2-3-6-18/h5,9,13-14H,2-4,6-8,10-11,18H2,1H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: ZCXIIGSLQFCRJM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-(4-aminobutyl)-8-[(3-methylthiophen-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-(4-aminobutyl)-8-[(3-methylthiophen-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-(4-aminobutyl)-8-[(3-methyl-2-thienyl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2189307
• LogD (pH = 7.4): -2.2213674
• Log P: 0.4663112
• Molar Refractivity: 94.6489 cm^3
• Polarizability: 36.871082 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: 0.68
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6