(4aR,7aS)-4-(3-hydroxy-4-methylbenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 420468
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)O)C)N(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-11-4-5-12(8-15(11)21)16(22)19-6-7-20(17(23)18(2)3)14-10-26(24,25)9-13(14)19/h4-5,8,13-14,21H,6-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: QWCAYVVUMBQAMT-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-4-(3-hydroxy-4-methylbenzoyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-(3-hydroxy-4-methylbenzoyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-(3-hydroxy-4-methylbenzoyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.196427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55128133
• LogD (pH = 7.4): -0.55803704
• Log P: -0.55119425
• Molar Refractivity: 95.6855 cm^3
• Polarizability: 37.287838 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.42
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 1