(4aS,7aR)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 740509
• Molecular Formular: C17H27N5O3S
• Molecular Mass: 381.49298
• Monoisotopic Mass: 381.18346075
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc([nH]n3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H27N5O3S/c1-12(2)6-7-21-8-9-22(15-11-26(24,25)10-14(15)21)17(23)5-4-16-18-13(3)19-20-16/h6,14-15H,4-5,7-11H2,1-3H3,(H,18,19,20)/t14-,15+/m1/s1
• InChIKey: IDEDFABOWBFOOD-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.131288
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.28144467
• LogD (pH = 7.4): -0.17098723
• Log P: -0.16149297
• Molar Refractivity: 100.604 cm^3
• Polarizability: 39.06514 Å^3
• Polar Surface Area: 99.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.5
• LOG S: -2.41
• Polar Surface Area: 99.26 Å^2