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

• ChemBase ID: 624722
• Molecular Formular: C14H21N3O3S2
• Molecular Mass: 343.46484
• Monoisotopic Mass: 343.10243355
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncsc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cscn1)C
• InChI: InChI=1S/C14H21N3O3S2/c1-10(2)5-16-3-4-17(14(18)11-6-21-9-15-11)13-8-22(19,20)7-12(13)16/h6,9-10,12-13H,3-5,7-8H2,1-2H3/t12-,13+/m1/s1
• InChIKey: UTEBRKVTSAGHSS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08923779
• LogD (pH = 7.4): 0.18235543
• Log P: 0.18719505
• Molar Refractivity: 84.5027 cm^3
• Polarizability: 33.71147 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: 0.28
• LOG S: -3.25
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3