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

• ChemBase ID: 832875
• Molecular Formular: C16H19ClN2O5S
• Molecular Mass: 386.85046
• Monoisotopic Mass: 386.0703204
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)OC)Cl)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C16H19ClN2O5S/c1-10(20)18-3-4-19(15-9-25(22,23)8-14(15)18)16(21)11-5-12(17)7-13(6-11)24-2/h5-7,14-15H,3-4,8-9H2,1-2H3/t14-,15+/m1/s1
• InChIKey: OZNQXBTVKFNKCX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.42848366
• LogD (pH = 7.4): -0.4284835
• Log P: -0.4284835
• Molar Refractivity: 91.4613 cm^3
• Polarizability: 36.38457 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -2.6
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 2