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

• ChemBase ID: 580958
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(C(=O)c1ccc(cc1)c1ccccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3/c25-13-5-4-8-20-24(31)28-15-14-27(16-21(28)22(29)26-20)23(30)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-3,6-7,9-12,20-21H,4-5,8,13-16,25H2,(H,26,29)/t20-,21+/m0/s1
• InChIKey: PBIRPNXQZAQPQV-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.318932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7864674
• LogD (pH = 7.4): -1.3615979
• Log P: 1.0024242
• Molar Refractivity: 118.1831 cm^3
• Polarizability: 46.84643 Å^3
• Polar Surface Area: 95.74 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: 2.05
• LOG S: -1.77
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 6