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

• ChemBase ID: 439004
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C15H23N3O2S/c1-2-6-17-7-8-18(10-13-4-3-5-16-9-13)15-12-21(19,20)11-14(15)17/h3-5,9,14-15H,2,6-8,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: PTJCPQYWDTUUCC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8331268
• LogD (pH = 7.4): 0.15270653
• Log P: 0.20331103
• Molar Refractivity: 82.7087 cm^3
• Polarizability: 33.612553 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.08
• LOG S: 0.51
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4