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

• ChemBase ID: 354926
• Molecular Formular: C16H30N4O2
• Molecular Mass: 310.435
• Monoisotopic Mass: 310.23687622
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(CC2)CCC(C)C
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CCC(C)C
• InChI: InChI=1S/C16H30N4O2/c1-12(2)6-8-19-9-10-20-14(11-19)15(21)18-13(16(20)22)5-3-4-7-17/h12-14H,3-11,17H2,1-2H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: GUTMSLHKDMPJSF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.701972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.288739
• LogD (pH = 7.4): -3.1142833
• Log P: -0.023331081
• Molar Refractivity: 86.5274 cm^3
• Polarizability: 34.21652 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: 1.23
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6