(4aR,7aS)-1-(3-methylbutanoyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 551988
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC(C)C)CCN2C(=O)CCn2nccc2)C1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1cccn1)C
• InChI: InChI=1S/C17H26N4O4S/c1-13(2)10-17(23)21-9-8-20(14-11-26(24,25)12-15(14)21)16(22)4-7-19-6-3-5-18-19/h3,5-6,13-15H,4,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: RYEFLJBFWSNGCE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9575954
• LogD (pH = 7.4): -0.9574618
• Log P: -0.9574601
• Molar Refractivity: 106.401 cm^3
• Polarizability: 38.1499 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.05
• LOG S: -3.34
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 5