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

• ChemBase ID: 773051
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3nn(cc3)C)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(n1)C)C1CCC1
• InChI: InChI=1S/C16H22N4O4S/c1-18-6-5-12(17-18)16(22)20-8-7-19(15(21)11-3-2-4-11)13-9-25(23,24)10-14(13)20/h5-6,11,13-14H,2-4,7-10H2,1H3/t13-,14+/m1/s1
• InChIKey: QODASJRERVWKJG-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.83678365
• LogD (pH = 7.4): -0.8367816
• Log P: -0.8367816
• Molar Refractivity: 100.7249 cm^3
• Polarizability: 35.341324 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: -2.23
• LOG S: -1.28
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 2