(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(1H-pyrrole-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 514581
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]ccc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C16H23N3O3S/c1-12(2)5-7-18-8-9-19(16(20)13-4-3-6-17-13)15-11-23(21,22)10-14(15)18/h3-6,14-15,17H,7-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: ZBOPTVSZTIAECE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(1H-pyrrole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(1H-pyrrole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-(1H-pyrrol-2-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16597703
• LogD (pH = 7.4): 0.2580699
• Log P: 0.2593801
• Molar Refractivity: 89.6766 cm^3
• Polarizability: 35.158676 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -2.78
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3