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

• ChemBase ID: 678382
• Molecular Formular: C16H29N3O5S
• Molecular Mass: 375.48356
• Monoisotopic Mass: 375.18279204
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)N1C[C@@H](O[C@@H](C1)C)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H29N3O5S/c1-12-7-19(8-13(2)24-12)16(21)9-18-4-3-17(5-6-20)14-10-25(22,23)11-15(14)18/h12-15,20H,3-11H2,1-2H3/t12-,13+,14-,15+/m1/s1
• InChIKey: YSSLHOQTXYMQBF-BARDWOONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4193
• LogD (pH = 7.4): -2.1447897
• Log P: -2.1398797
• Molar Refractivity: 92.885 cm^3
• Polarizability: 37.85373 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.38
• LOG S: -2.92
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 4