(4aS,7aR)-1-(1H-imidazol-4-ylmethyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 828304
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1nc[nH]c1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc[nH]c1)C
• InChI: InChI=1S/C15H24N4O2S/c1-12(2)3-4-18-5-6-19(8-13-7-16-11-17-13)15-10-22(20,21)9-14(15)18/h3,7,11,14-15H,4-6,8-10H2,1-2H3,(H,16,17)/t14-,15+/m1/s1
• InChIKey: XHUSUTZSUHRNGI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.192202
• LogD (pH = 7.4): -0.17507853
• Log P: -0.13409893
• Molar Refractivity: 87.1438 cm^3
• Polarizability: 34.77502 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -0.46
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4