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

• ChemBase ID: 710976
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(cc(cc3)OC)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C17H24N2O5S/c1-12-9-13(24-2)3-4-14(12)17(21)19-6-5-18(7-8-20)15-10-25(22,23)11-16(15)19/h3-4,9,15-16,20H,5-8,10-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: LNIAQPUIODQOJZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(4-methoxy-2-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(4-methoxy-2-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(4-methoxy-2-methylbenzoyl)-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): -0.49975687
• LogD (pH = 7.4): -0.43696538
• Log P: -0.43610314
• Molar Refractivity: 93.7188 cm^3
• Polarizability: 37.109467 Å^3
• Polar Surface Area: 87.15 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: 0.43
• LOG S: -2.25
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4