(4aS,7aR)-1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 530055
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3cnc4c3cccc4)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C17H22N4O4S/c22-8-7-19-5-6-21(16-11-26(24,25)10-15(16)19)17(23)9-20-12-18-13-3-1-2-4-14(13)20/h1-4,12,15-16,22H,5-11H2/t15-,16+/m1/s1
• InChIKey: IBAZBPZVDNBTFD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(1,3-benzodiazol-1-yl)acetyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(1H-benzimidazol-1-ylacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8070437
• LogD (pH = 7.4): -1.4678894
• Log P: -1.4615186
• Molar Refractivity: 94.85 cm^3
• Polarizability: 39.156307 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.07
• LOG S: -3.33
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4