(4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(morpholin-4-yl)butanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 462309
• Molecular Formular: C16H29N3O5S
• Molecular Mass: 375.48356
• Monoisotopic Mass: 375.18279204
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCN3CCOCC3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C16H29N3O5S/c20-9-6-18-4-5-19(15-13-25(22,23)12-14(15)18)16(21)2-1-3-17-7-10-24-11-8-17/h14-15,20H,1-13H2/t14-,15+/m1/s1
• InChIKey: BUIUMIYDVHHATD-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(morpholin-4-yl)butanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(morpholin-4-yl)butanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-4-(4-morpholin-4-ylbutanoyl)-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): -3.0026207
• LogD (pH = 7.4): -2.4591649
• Log P: -2.4473557
• Molar Refractivity: 93.5018 cm^3
• Polarizability: 37.85373 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.31
• LOG S: -2.13
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6