(4aR,7aS)-1-butanoyl-4-(3-chlorobenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 674081
• Molecular Formular: C17H21ClN2O4S
• Molecular Mass: 384.87764
• Monoisotopic Mass: 384.09105584
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(Cl)ccc3)CCN([C@@H]2C1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O4S/c1-2-4-16(21)19-7-8-20(15-11-25(23,24)10-14(15)19)17(22)12-5-3-6-13(18)9-12/h3,5-6,9,14-15H,2,4,7-8,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: PBKSVOYNYGALSS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87429196
• LogD (pH = 7.4): 0.8742923
• Log P: 0.8742923
• Molar Refractivity: 94.226 cm^3
• Polarizability: 37.477047 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: 0.95
• LOG S: -2.82
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3