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

• ChemBase ID: 718339
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(CC2)CCCc1ccccc1
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H30N4O2/c21-11-5-4-10-17-20(26)24-14-13-23(15-18(24)19(25)22-17)12-6-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15,21H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: GAIQLYDLRUUYOX-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.541342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.125682
• LogD (pH = 7.4): -2.0351672
• Log P: 0.79355985
• Molar Refractivity: 102.0738 cm^3
• Polarizability: 40.046124 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: 0.27
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 8