(4aR,7aS)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 683253
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3n[nH]c(c3)COc3ccccc3)CCN[C@H]2C1
• Canonical SMILES: O=C(N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C17H20N4O4S/c22-17(21-7-6-18-15-10-26(23,24)11-16(15)21)14-8-12(19-20-14)9-25-13-4-2-1-3-5-13/h1-5,8,15-16,18H,6-7,9-11H2,(H,19,20)/t15-,16+/m0/s1
• InChIKey: LJFBNSNNOUILCL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.075455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0324959
• LogD (pH = 7.4): -0.33182046
• Log P: -0.30796188
• Molar Refractivity: 94.8961 cm^3
• Polarizability: 37.45488 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.32
• LOG S: -2.13
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4