(4aR,7aS)-1-(2-methylpropanoyl)-4-(pyridine-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 834099
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cnccc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1)C(C)C
• InChI: InChI=1S/C16H21N3O4S/c1-11(2)15(20)18-6-7-19(14-10-24(22,23)9-13(14)18)16(21)12-4-3-5-17-8-12/h3-5,8,11,13-14H,6-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NVNCBROKQOCVOE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-methylpropanoyl)-4-(pyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-methylpropanoyl)-4-(pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyryl-4-(3-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.2
• LOG S: -2.05
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 87.2378 cm^3
• Polarizability: 34.697357 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.85391736
• LogD (pH = 7.4): -0.8490694
• Log P: -0.8490072