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

• ChemBase ID: 520016
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(Cc3ccncc3)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C17H26N4O3S/c1-3-20-8-9-21(16-13-25(23,24)12-15(16)20)17(22)11-19(2)10-14-4-6-18-7-5-14/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: PBQXSLCRVOLFQT-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6300517
• LogD (pH = 7.4): -1.2085884
• Log P: -1.2008185
• Molar Refractivity: 95.8849 cm^3
• Polarizability: 38.525963 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.09
• LOG S: -1.96
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5