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

• ChemBase ID: 371583
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H22N6O3S/c1-10-5-12(20-19-10)16(23)22-4-3-21(6-13-11(2)17-9-18-13)14-7-26(24,25)8-15(14)22/h5,9,14-15H,3-4,6-8H2,1-2H3,(H,17,18)(H,19,20)/t14-,15+/m1/s1
• InChIKey: KAEITVSBNKKEHG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.851233
• LogD (pH = 7.4): -2.1353261
• Log P: -2.0888216
• Molar Refractivity: 96.1149 cm^3
• Polarizability: 37.15358 Å^3
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.25
• LOG S: -1.35
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 3