(4aR,7aS)-1-[2-(pyrrolidin-1-yl)benzoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 617466
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c(N4CCCC4)cccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H23N3O3S/c21-17(13-5-1-2-6-15(13)19-8-3-4-9-19)20-10-7-18-14-11-24(22,23)12-16(14)20/h1-2,5-6,14,16,18H,3-4,7-12H2/t14-,16+/m0/s1
• InChIKey: YHMPPTPFAKFMAC-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[2-(pyrrolidin-1-yl)benzoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[2-(pyrrolidin-1-yl)benzoyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(2-pyrrolidin-1-ylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.69601476
• LogD (pH = 7.4): 0.0060663805
• Log P: 0.029042155
• Molar Refractivity: 92.597 cm^3
• Polarizability: 36.25957 Å^3
• Polar Surface Area: 69.72 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: 0.59
• LOG S: -2.25
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2