(4aR,7aS)-1-acetyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 746198
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O3S/c1-15(24)23-9-8-21(18-13-27(25,26)14-19(18)23)11-16-4-2-5-17(10-16)12-22-7-3-6-20-22/h2-7,10,18-19H,8-9,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: MESOJZAIINCWFU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.21002415
• LogD (pH = 7.4): -0.081038155
• Log P: -0.07911938
• Molar Refractivity: 113.3802 cm^3
• Polarizability: 40.534924 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: 0.14
• LOG S: -3.46
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4