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

• ChemBase ID: 458107
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc4c(c3)cccc4)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C17H22N4O4S/c22-8-7-19-5-6-21(16-12-26(24,25)11-15(16)19)17(23)10-20-9-13-3-1-2-4-14(13)18-20/h1-4,9,15-16,22H,5-8,10-12H2/t15-,16+/m1/s1
• InChIKey: NLFGUYORDNONKY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -1.1682657
• Molar Refractivity: 106.0244 cm^3
• Polarizability: 39.158913 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.592457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2384222
• LogD (pH = 7.4): -1.1692232

供应商提供(Chembridge)

• Log P: 0.44
• LOG S: -2.33
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1