(4aS,7aR)-1-(1-ethyl-1H-pyrazole-3-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 610447
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nn(cc3)CC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccn(n1)CC
• InChI: InChI=1S/C15H24N4O3S/c1-3-6-17-8-9-19(14-11-23(21,22)10-13(14)17)15(20)12-5-7-18(4-2)16-12/h5,7,13-14H,3-4,6,8-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: KDYIVBAACRJECC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(1-ethyl-1H-pyrazole-3-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(1-ethylpyrazole-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.23502989
• LogD (pH = 7.4): -0.054761253
• Log P: -0.051902547
• Molar Refractivity: 98.4747 cm^3
• Polarizability: 34.465145 Å^3
• Polar Surface Area: 75.51 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: -0.95
• LOG S: -2.18
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4