(4aR,7aS)-1-propanoyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 720335
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N4O4S/c1-2-17(22)21-8-7-20(14-10-26(23,24)11-15(14)21)9-12-3-4-16(25-12)13-5-6-18-19-13/h3-6,14-15H,2,7-11H2,1H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: RSEYAUGBMSKCIB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-propanoyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-propanoyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-propionyl-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.20727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28999436
• LogD (pH = 7.4): -0.21446308
• Log P: -0.21340926
• Molar Refractivity: 95.2111 cm^3
• Polarizability: 38.863754 Å^3
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.43
• LOG S: -2.33
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 4