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

• ChemBase ID: 461993
• Molecular Formular: C17H31N3O4S
• Molecular Mass: 373.51074
• Monoisotopic Mass: 373.20352749
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN3[C@H](CCC[C@H]3C)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C17H31N3O4S/c1-13-4-3-5-14(2)20(13)10-17(22)19-7-6-18(8-9-21)15-11-25(23,24)12-16(15)19/h13-16,21H,3-12H2,1-2H3/t13-,14+,15-,16+/m1/s1
• InChIKey: NGYOFORHNVCEME-QXSJWSMHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -1.071013
• Molar Refractivity: 95.9525 cm^3
• Polarizability: 38.955986 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.592457
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0203354
• LogD (pH = 7.4): -1.1086351

供应商提供(Chembridge)

• Log P: 0.94
• LOG S: -2.73
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1