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

• ChemBase ID: 538743
• Molecular Formular: C13H23N3O3
• Molecular Mass: 269.34002
• Monoisotopic Mass: 269.17394161
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(CC2)CCC(C)C
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CCC(C)C
• InChI: InChI=1S/C13H23N3O3/c1-9(2)3-4-15-5-6-16-11(7-15)12(18)14-10(8-17)13(16)19/h9-11,17H,3-8H2,1-2H3,(H,14,18)/t10-,11-/m1/s1
• InChIKey: JVXHRFZLOIPMEU-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.115907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.179818
• LogD (pH = 7.4): -1.4274424
• Log P: -0.79504216
• Molar Refractivity: 70.7589 cm^3
• Polarizability: 27.825565 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: 1.06
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3