(4aR,7aS)-N-(2-methyl-1,3-benzothiazol-5-yl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 660838
• Molecular Formular: C15H18N4O3S2
• Molecular Mass: 366.45842
• Monoisotopic Mass: 366.08203246
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3cc4nc(sc4cc3)C)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C15H18N4O3S2/c1-9-17-11-6-10(2-3-14(11)23-9)18-15(20)19-5-4-16-12-7-24(21,22)8-13(12)19/h2-3,6,12-13,16H,4-5,7-8H2,1H3,(H,18,20)/t12-,13+/m0/s1
• InChIKey: RBZXHSXAAJDBJB-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-N-(2-methyl-1,3-benzothiazol-5-yl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-N-(2-methyl-1,3-benzothiazol-5-yl)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-N-(2-methyl-1,3-benzothiazol-5-yl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.856422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8911077
• LogD (pH = 7.4): -0.19080865
• Log P: -0.16798395
• Molar Refractivity: 90.6001 cm^3
• Polarizability: 36.891808 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.05
• LOG S: -3.14
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 1