(4aS,7aR)-4-cyclopropanecarbonyl-N-(2-methylphenyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 544370
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)Nc1ccccc1C
• InChI: InChI=1S/C18H23N3O4S/c1-12-4-2-3-5-14(12)19-18(23)21-9-8-20(17(22)13-6-7-13)15-10-26(24,25)11-16(15)21/h2-5,13,15-16H,6-11H2,1H3,(H,19,23)/t15-,16+/m1/s1
• InChIKey: RZXUUADKCXKBHW-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.557369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47188488
• LogD (pH = 7.4): 0.47188497
• Log P: 0.47188526
• Molar Refractivity: 97.095 cm^3
• Polarizability: 37.949024 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -2.29
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2