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

• ChemBase ID: 421256
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)NCc1c(C)cccc1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C18H27N3O4S/c1-14-4-2-3-5-15(14)10-19-18(23)11-21-7-6-20(8-9-22)16-12-26(24,25)13-17(16)21/h2-5,16-17,22H,6-13H2,1H3,(H,19,23)/t16-,17+/m1/s1
• InChIKey: UJHWLINTSAUMOB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.999412
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0121349
• LogD (pH = 7.4): -0.74504244
• Log P: -0.7403107
• Molar Refractivity: 99.73 cm^3
• Polarizability: 39.972507 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.4
• LOG S: -2.32
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6