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

• ChemBase ID: 453983
• Molecular Formular: C13H23N3O3
• Molecular Mass: 269.34002
• Monoisotopic Mass: 269.17394161
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(CC2)CC(C)C)[C@H](O)C
• Canonical SMILES: CC(CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](O)C)C
• InChI: InChI=1S/C13H23N3O3/c1-8(2)6-15-4-5-16-10(7-15)12(18)14-11(9(3)17)13(16)19/h8-11,17H,4-7H2,1-3H3,(H,14,18)/t9-,10-,11+/m1/s1
• InChIKey: UMOPJOCGZDEATR-MXWKQRLJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.088638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0807173
• LogD (pH = 7.4): -1.3373407
• Log P: -0.7450821
• Molar Refractivity: 70.4997 cm^3
• Polarizability: 27.825565 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: 1.1
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2