(4aR,7aS)-1-ethyl-4-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 395381
• Molecular Formular: C17H32N4O3S
• Molecular Mass: 372.52598
• Monoisotopic Mass: 372.2195119
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(C3CCN(CC3)C)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C17H32N4O3S/c1-4-20-9-10-21(16-13-25(23,24)12-15(16)20)17(22)11-19(3)14-5-7-18(2)8-6-14/h14-16H,4-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: DHGKICRDNQXHPD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-{2-[methyl(1-methylpiperidin-4-yl)amino]acetyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: N-{2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-N,1-dimethylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.2811832
• LogD (pH = 7.4): -3.5238314
• Log P: -1.6808131
• Molar Refractivity: 98.8803 cm^3
• Polarizability: 39.837456 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.09
• LOG S: -3.3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 4