2-methyl-8-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 398978
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1n(c2nccs2)ccc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C16H19N5O2S/c1-18-11-14(22)21-7-6-19(10-13(21)15(18)23)9-12-3-2-5-20(12)16-17-4-8-24-16/h2-5,8,13H,6-7,9-11H2,1H3
• InChIKey: VMOPNPHPCQDONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 2-methyl-8-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 2-methyl-8-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.659933
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7084981
• LogD (pH = 7.4): 0.20322269
• Log P: 0.24489717
• Molar Refractivity: 100.12 cm^3
• Polarizability: 34.536655 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -2.87
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3