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

• ChemBase ID: 568300
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(CC2)CCCc1ccccc1
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C20H29N3O2/c1-15(2)13-17-20(25)23-12-11-22(14-18(23)19(24)21-17)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: HKMFCPVJWUPTCT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.505473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2842137
• LogD (pH = 7.4): 1.9519343
• Log P: 2.352763
• Molar Refractivity: 98.4352 cm^3
• Polarizability: 38.51906 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -1.25
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5