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

• ChemBase ID: 544776
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]ccc3)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)c1[nH]ccc1)C
• InChI: InChI=1S/C16H23N3O4S/c1-11(2)8-15(20)18-6-7-19(16(21)12-4-3-5-17-12)14-10-24(22,23)9-13(14)18/h3-5,11,13-14,17H,6-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: WHUMRGIHMGVTKL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4428485
• LogD (pH = 7.4): -0.44284824
• Log P: -0.44284806
• Molar Refractivity: 88.6061 cm^3
• Polarizability: 35.146038 Å^3
• Polar Surface Area: 90.55 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: -1.34
• LOG S: -1.94
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 3