(4aS,7aR)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 861997
• Molecular Formular: C17H21N5O4S
• Molecular Mass: 391.44474
• Monoisotopic Mass: 391.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H21N5O4S/c1-2-15-19-20-16(26-15)9-21-7-8-22(14-11-27(24,25)10-13(14)21)17(23)12-5-3-4-6-18-12/h3-6,13-14H,2,7-11H2,1H3/t13-,14+/m0/s1
• InChIKey: MMXNUJYEPNNAGY-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(pyridin-2-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.3322654
• LogD (pH = 7.4): -1.3309108
• Log P: -1.3308935
• Molar Refractivity: 97.326 cm^3
• Polarizability: 37.844193 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: -0.4
• LOG S: -3.02
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 4