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

• ChemBase ID: 580931
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n[nH]cc3)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc[nH]n1)C
• InChI: InChI=1S/C15H22N4O4S/c1-10(2)7-14(20)18-5-6-19(15(21)11-3-4-16-17-11)13-9-24(22,23)8-12(13)18/h3-4,10,12-13H,5-9H2,1-2H3,(H,16,17)/t12-,13+/m1/s1
• InChIKey: NDJWNSFWEHMRPZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.285287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75270826
• LogD (pH = 7.4): -0.75326
• Log P: -0.75269896
• Molar Refractivity: 87.2852 cm^3
• Polarizability: 34.301094 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.6
• LOG S: -1.73
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 3