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

• ChemBase ID: 419719
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(ccc3)C)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1cccc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H25N5O2S/c1-13-4-3-5-15(21-13)8-22-6-7-23(9-16-14(2)19-12-20-16)18-11-26(24,25)10-17(18)22/h3-5,12,17-18H,6-11H2,1-2H3,(H,19,20)/t17-,18+/m0/s1
• InChIKey: PEOGEEBGQLDXDA-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-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-[(6-methylpyridin-2-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-[(6-methyl-2-pyridinyl)methyl]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): -1.7262933
• LogD (pH = 7.4): -0.85471284
• Log P: -0.8058029
• Molar Refractivity: 99.5418 cm^3
• Polarizability: 39.87741 Å^3
• Polar Surface Area: 82.19 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: -1.0
• LOG S: 0.42
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4