(4aS,7aR)-1-[(4-hydroxyphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 817753
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1ccc(cc1)O
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(2)9-18(22)20-8-7-19(10-14-3-5-15(21)6-4-14)16-11-25(23,24)12-17(16)20/h3-6,13,16-17,21H,7-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: UWTJXZPAYRWSHS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(4-hydroxyphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(4-hydroxyphenyl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-{[(4aS*,7aR*)-4-(3-methylbutanoyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.489249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8224786
• LogD (pH = 7.4): 0.89258033
• Log P: 0.89710575
• Molar Refractivity: 95.6216 cm^3
• Polarizability: 38.502735 Å^3
• Polar Surface Area: 77.92 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: 1.26
• LOG S: -2.37
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4