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

• ChemBase ID: 837919
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3[nH]ccc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]ccc1)C1CCC1
• InChI: InChI=1S/C16H21N3O4S/c20-15(11-3-1-4-11)18-7-8-19(16(21)12-5-2-6-17-12)14-10-24(22,23)9-13(14)18/h2,5-6,11,13-14,17H,1,3-4,7-10H2/t13-,14+/m1/s1
• InChIKey: VFVHMJZMXZPIBG-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1H-pyrrole-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclobutanecarbonyl-4-(1H-pyrrole-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-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): -0.6506075
• LogD (pH = 7.4): -0.650607
• Log P: -0.65060675
• Molar Refractivity: 86.8298 cm^3
• Polarizability: 34.434635 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.82
• LOG S: -1.52
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 2