(4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 820475
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)C)C)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C20H28N2O4S/c1-13(2)7-19(23)21-5-6-22(18-12-27(25,26)11-17(18)21)20(24)16-9-14(3)8-15(4)10-16/h8-10,13,17-18H,5-7,11-12H2,1-4H3/t17-,18+/m1/s1
• InChIKey: XOXKEJGHELHSKB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(3,5-dimethylbenzoyl)-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.584109
• LogD (pH = 7.4): 1.5841094
• Log P: 1.5841095
• Molar Refractivity: 104.0522 cm^3
• Polarizability: 40.905567 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.42
• LOG S: -3.27
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3