(4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 437373
• Molecular Formular: C18H19N3O5S
• Molecular Mass: 389.42556
• Monoisotopic Mass: 389.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C(=O)c3occc3)CCN([C@@H]2C1)Cc1ccncc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccncc1
• InChI: InChI=1S/C18H19N3O5S/c22-17(16-2-1-9-26-16)18(23)21-8-7-20(10-13-3-5-19-6-4-13)14-11-27(24,25)12-15(14)21/h1-6,9,14-15H,7-8,10-12H2/t14-,15+/m1/s1
• InChIKey: XXUAGSZWDPGLBT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(furan-2-yl)-2-oxoacetyl]-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aS*,7aR*)-6,6-dioxido-4-(4-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-1-(2-furyl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7030574
• LogD (pH = 7.4): -0.67541057
• Log P: -0.67504513
• Molar Refractivity: 95.7102 cm^3
• Polarizability: 38.068436 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.48
• LOG S: -0.79
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4