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

• ChemBase ID: 845978
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1cscc1)CC2
• Canonical SMILES: O=C1[C@H](C)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1cscc1
• InChI: InChI=1S/C14H19N3O2S/c1-10-13(18)17-5-4-16(7-11-3-6-20-9-11)8-12(17)14(19)15(10)2/h3,6,9-10,12H,4-5,7-8H2,1-2H3/t10-,12+/m0/s1
• InChIKey: FYZZMENOUIBZGW-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.64192
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9438573
• LogD (pH = 7.4): 0.27333286
• Log P: 0.36954084
• Molar Refractivity: 77.4081 cm^3
• Polarizability: 29.917746 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: 1.17
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2