(4aR,7aS)-1-(2-hydroxyethyl)-4-(5-phenylpentanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 769636
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCCc3ccccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C19H28N2O4S/c22-13-12-20-10-11-21(18-15-26(24,25)14-17(18)20)19(23)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,17-18,22H,4-5,8-15H2/t17-,18+/m1/s1
• InChIKey: ILZHKXXFGVNZHB-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(5-phenylpentanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(2-hydroxyethyl)-4-(5-phenylpentanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-[(4aR*,7aS*)-6,6-dioxido-4-(5-phenylpentanoyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44048116
• LogD (pH = 7.4): 0.52089036
• Log P: 0.52201813
• Molar Refractivity: 100.0688 cm^3
• Polarizability: 40.283005 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.5
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7