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

• ChemBase ID: 364944
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCCCOC)CCN([C@@H]2C1)Cc1nc[nH]c1
• Canonical SMILES: COCCCCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1
• InChI: InChI=1S/C17H28N4O4S/c1-25-8-4-2-3-5-17(22)21-7-6-20(10-14-9-18-13-19-14)15-11-26(23,24)12-16(15)21/h9,13,15-16H,2-8,10-12H2,1H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: XIYLRESCKRXIME-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908468
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6798244
• LogD (pH = 7.4): -1.0553637
• Log P: -1.027761
• Molar Refractivity: 97.4066 cm^3
• Polarizability: 39.136436 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.04
• LOG S: -2.42
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 8