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

• ChemBase ID: 674164
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCc3c[nH]nc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C18H28N4O3S/c1-14(2)6-7-21-8-9-22(17-13-26(24,25)12-16(17)21)18(23)5-3-4-15-10-19-20-11-15/h6,10-11,16-17H,3-5,7-9,12-13H2,1-2H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: RCUCRQKMHLWQDM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31369376
• LogD (pH = 7.4): 0.4312571
• Log P: 0.43298155
• Molar Refractivity: 101.9811 cm^3
• Polarizability: 39.995434 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.35
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 6