(4aR,7aS)-1-butyl-4-(2,5-difluorobenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 355245
• Molecular Formular: C17H22F2N2O3S
• Molecular Mass: 372.4299864
• Monoisotopic Mass: 372.13192001
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)F)F)CCN([C@@H]2C1)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C17H22F2N2O3S/c1-2-3-6-20-7-8-21(16-11-25(23,24)10-15(16)20)17(22)13-9-12(18)4-5-14(13)19/h4-5,9,15-16H,2-3,6-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: LWBXVYOEQNVPJJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-butyl-4-(2,5-difluorobenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-butyl-4-(2,5-difluorobenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-butyl-4-(2,5-difluorobenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2562099
• LogD (pH = 7.4): 1.5032864
• Log P: 1.5075517
• Molar Refractivity: 90.2285 cm^3
• Polarizability: 35.295902 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.25
• LOG S: -2.98
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4