(4aS,7aR)-1-(cyclohexylmethyl)-4-[2-(dimethylamino)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 539014
• Molecular Formular: C17H31N3O3S
• Molecular Mass: 357.51134
• Monoisotopic Mass: 357.20861287
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CN(C)C)CCN([C@H]2C1)CC1CCCCC1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC1CCCCC1)C
• InChI: InChI=1S/C17H31N3O3S/c1-18(2)11-17(21)20-9-8-19(10-14-6-4-3-5-7-14)15-12-24(22,23)13-16(15)20/h14-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: FTJGBZOPZANXSB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(cyclohexylmethyl)-4-[2-(dimethylamino)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(cyclohexylmethyl)-4-[2-(dimethylamino)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(cyclohexylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2882179
• LogD (pH = 7.4): 0.0012199857
• Log P: 0.049856085
• Molar Refractivity: 94.4256 cm^3
• Polarizability: 38.308346 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.55
• LOG S: -3.13
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4