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

• ChemBase ID: 571826
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nc(n[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]nc(n1)C)C1CCC1
• InChI: InChI=1S/C15H23N5O3S/c1-10-16-14(18-17-10)7-19-5-6-20(15(21)11-3-2-4-11)13-9-24(22,23)8-12(13)19/h11-13H,2-9H2,1H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: JSKTTXNOUAFGML-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.532611
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6437679
• LogD (pH = 7.4): -0.6725237
• Log P: -0.6425344
• Molar Refractivity: 88.6773 cm^3
• Polarizability: 34.938198 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.09
• LOG S: -3.01
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3