(4aR,7aS)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 544911
• Molecular Formular: C16H25N5O3S
• Molecular Mass: 367.4664
• Monoisotopic Mass: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4C[C@@H](O[C@@H](C4)C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C16H25N5O3S/c1-11-7-20(8-12(2)24-11)16-18-4-3-15(19-16)21-6-5-17-13-9-25(22,23)10-14(13)21/h3-4,11-14,17H,5-10H2,1-2H3/t11-,12+,13-,14+/m0/s1
• InChIKey: CWFZZNIFRFXUSR-RFQIPJPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.9652447
• LogD (pH = 7.4): 0.1803466
• Log P: 0.3976789
• Molar Refractivity: 95.4487 cm^3
• Polarizability: 37.186317 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -1.05
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 2