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

• ChemBase ID: 401060
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnccc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C16H23N3O3S/c1-12(2)9-18-6-7-19(15-11-23(21,22)10-14(15)18)16(20)13-4-3-5-17-8-13/h3-5,8,12,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: UWJNJZODGQLFSV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4314236
• LogD (pH = 7.4): -0.08197613
• Log P: -0.07512049
• Molar Refractivity: 87.5094 cm^3
• Polarizability: 34.95454 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.05
• LOG S: -2.93
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3