2-[(4aR,7aS)-4-[(3-hydroxyphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide

• ChemBase ID: 373363
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(O)ccc3)CCN2CC(=O)N(C)C)C1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)17(22)10-20-7-6-19(9-13-4-3-5-14(21)8-13)15-11-25(23,24)12-16(15)20/h3-5,8,15-16,21H,6-7,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZBYMXFUXYSZQKN-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-[(3-hydroxyphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(4aR,7aS)-4-[(3-hydroxyphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(4aR*,7aS*)-4-(3-hydroxybenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416116
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8494244
• LogD (pH = 7.4): -0.65097034
• Log P: -0.6435194
• Molar Refractivity: 95.2741 cm^3
• Polarizability: 38.196667 Å^3
• Polar Surface Area: 81.16 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: -0.66
• LOG S: -2.05
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4