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

• ChemBase ID: 768971
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)C(=O)CCC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1)CCC1CC1
• InChI: InChI=1S/C18H23N3O4S/c22-17(7-6-13-4-5-13)20-9-10-21(16-12-26(24,25)11-15(16)20)18(23)14-3-1-2-8-19-14/h1-3,8,13,15-16H,4-7,9-12H2/t15-,16+/m0/s1
• InChIKey: QWONWSTXDDUOGV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29372844
• LogD (pH = 7.4): -0.29371282
• Log P: -0.29371262
• Molar Refractivity: 94.2397 cm^3
• Polarizability: 37.647316 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.36
• LOG S: -2.95
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 4