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

• ChemBase ID: 515806
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)Nc3c4oc(cc4ccc3)C)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C16H19N3O4S/c1-10-7-11-3-2-4-12(15(11)23-10)18-16(20)19-6-5-17-13-8-24(21,22)9-14(13)19/h2-4,7,13-14,17H,5-6,8-9H2,1H3,(H,18,20)/t13-,14+/m0/s1
• InChIKey: MHIJUTMEROKPFE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4418335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7946563
• LogD (pH = 7.4): -0.095437415
• Log P: -0.07258991
• Molar Refractivity: 89.0795 cm^3
• Polarizability: 35.962914 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.32
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 1