(4aS,7aR)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 396454
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3n[nH]c(c3C)C)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H28N4O3S/c1-4-7-20-8-9-21(16-11-25(23,24)10-15(16)20)17(22)6-5-14-12(2)13(3)18-19-14/h15-16H,4-11H2,1-3H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: AGMKDWCBQGDUEC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21853945
• LogD (pH = 7.4): 0.08768923
• Log P: 0.09339583
• Molar Refractivity: 97.3016 cm^3
• Polarizability: 38.25502 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.98
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5