(4aR,7aS)-1-propyl-4-(pyridine-3-sulfonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 826077
• Molecular Formular: C14H21N3O4S2
• Molecular Mass: 359.46424
• Monoisotopic Mass: 359.09734817
• SMILES: S(=O)(=O)(N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)CCC)c1cnccc1
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C14H21N3O4S2/c1-2-6-16-7-8-17(14-11-22(18,19)10-13(14)16)23(20,21)12-4-3-5-15-9-12/h3-5,9,13-14H,2,6-8,10-11H2,1H3/t13-,14+/m1/s1
• InChIKey: LHTPNWCOFWXODL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-propyl-4-(pyridine-3-sulfonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-propyl-4-(pyridine-3-sulfonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-propyl-4-(3-pyridinylsulfonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.73808515
• LogD (pH = 7.4): -0.68541735
• Log P: -0.6847028
• Molar Refractivity: 86.1173 cm^3
• Polarizability: 35.607773 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.1
• LOG S: -1.75
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 3