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

• ChemBase ID: 514321
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc[nH]3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-13-17(20-12-19-13)18(23)22-8-7-21(9-14-5-3-2-4-6-14)15-10-26(24,25)11-16(15)22/h2-6,12,15-16H,7-11H2,1H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: SPRNIKNJNLEQQN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9122715
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66652995
• LogD (pH = 7.4): -0.44789487
• Log P: -0.44437686
• Molar Refractivity: 97.9585 cm^3
• Polarizability: 38.508343 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.53
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3