(4aR,7aS)-1-(1H-imidazol-4-ylmethyl)-4-(3-methoxybenzoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 340817
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(OC)ccc3)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N4O4S/c1-26-15-4-2-3-13(7-15)18(23)22-6-5-21(9-14-8-19-12-20-14)16-10-27(24,25)11-17(16)22/h2-4,7-8,12,16-17H,5-6,9-11H2,1H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: BKISUEYPMAQGIG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.908468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2237396
• LogD (pH = 7.4): -0.5995295
• Log P: -0.5719475
• Molar Refractivity: 99.4305 cm^3
• Polarizability: 39.282066 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.5
• LOG S: -2.93
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 4