(4aS,7aR)-1-[(4-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 620709
• Molecular Formular: C16H23FN2O3S
• Molecular Mass: 342.4288232
• Monoisotopic Mass: 342.14134183
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc(cc1)F)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1C)F
• InChI: InChI=1S/C16H23FN2O3S/c1-12-8-14(17)3-2-13(12)9-19-5-4-18(6-7-20)15-10-23(21,22)11-16(15)19/h2-3,8,15-16,20H,4-7,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: MVELMRGTNPMBNC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14775552
• LogD (pH = 7.4): 0.4888073
• Log P: 0.5076744
• Molar Refractivity: 87.1429 cm^3
• Polarizability: 34.756725 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -1.19
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4