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

• ChemBase ID: 454140
• Molecular Formular: C18H31N3O4S
• Molecular Mass: 385.52144
• Monoisotopic Mass: 385.20352749
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)CC2CCCCC2)C1
• Canonical SMILES: CN(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC1CCCCC1)C
• InChI: InChI=1S/C18H31N3O4S/c1-19(2)11-18(23)21-9-8-20(15-12-26(24,25)13-16(15)21)17(22)10-14-6-4-3-5-7-14/h14-16H,3-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PPXZBHHXEUICDX-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-cyclohexylacetyl)-4-[2-(dimethylamino)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-cyclohexylacetyl)-4-[2-(dimethylamino)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(cyclohexylacetyl)-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): -1.231395
• LogD (pH = 7.4): -0.55661213
• Log P: -0.5354291
• Molar Refractivity: 98.7291 cm^3
• Polarizability: 39.87027 Å^3
• Polar Surface Area: 78.0 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: 0.96
• LOG S: -2.83
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 4