(4aR,7aS)-1-cyclopropanecarbonyl-4-(1-methyl-1H-pyrazole-4-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 864825
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)C)C1CC1
• InChI: InChI=1S/C15H20N4O4S/c1-17-7-11(6-16-17)15(21)19-5-4-18(14(20)10-2-3-10)12-8-24(22,23)9-13(12)19/h6-7,10,12-13H,2-5,8-9H2,1H3/t12-,13+/m1/s1
• InChIKey: WMYQHMJTYMOMBJ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(1-methyl-1H-pyrazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclopropanecarbonyl-4-(1-methylpyrazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6672148
• LogD (pH = 7.4): -1.6672008
• Log P: -1.6672006
• Molar Refractivity: 96.4959 cm^3
• Polarizability: 33.514454 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -2.18
• LOG S: -1.22
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 2