(4aR,7aS)-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 413091
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ccc(cc3)CCC(O)(C)C)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-18(2,22)8-7-13-3-5-14(6-4-13)17(21)20-10-9-19-15-11-25(23,24)12-16(15)20/h3-6,15-16,19,22H,7-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XHONLXDHLWWWCM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.54635346
• LogD (pH = 7.4): 0.15526275
• Log P: 0.17823263
• Molar Refractivity: 95.8563 cm^3
• Polarizability: 38.231968 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.43
• LOG S: -2.81
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4