(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(pyridin-4-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 826613
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3ccncc3)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O3S/c1-13-15(21-12-20-13)9-22-6-7-23(17-11-27(25,26)10-16(17)22)18(24)8-14-2-4-19-5-3-14/h2-5,12,16-17H,6-11H2,1H3,(H,20,21)/t16-,17+/m1/s1
• InChIKey: FERUSJHACMUJSX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055382
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.559132
• LogD (pH = 7.4): -1.7286298
• Log P: -1.6818839
• Molar Refractivity: 99.853 cm^3
• Polarizability: 39.673748 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.12
• LOG S: -1.09
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 4