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

• ChemBase ID: 613038
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(CC2)Cc1ccccc1
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H26N4O2/c19-9-5-4-8-15-18(24)22-11-10-21(13-16(22)17(23)20-15)12-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13,19H2,(H,20,23)/t15-,16+/m0/s1
• InChIKey: JNODGVWBSLMHMF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.54122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3832746
• LogD (pH = 7.4): -2.5396285
• Log P: 0.05982373
• Molar Refractivity: 92.7178 cm^3
• Polarizability: 36.437183 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: 1.27
• LOG S: 1.11
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6