(4aR,7aS)-1-acetyl-4-[3-(3,5-dimethylphenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 562426
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)C)CCN2C(=O)CCc2cc(cc(c2)C)C)C1
• Canonical SMILES: Cc1cc(CCC(=O)N2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)C)cc(c1)C
• InChI: InChI=1S/C19H26N2O4S/c1-13-8-14(2)10-16(9-13)4-5-19(23)21-7-6-20(15(3)22)17-11-26(24,25)12-18(17)21/h8-10,17-18H,4-7,11-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: GGYVARUIHNTOGZ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-[3-(3,5-dimethylphenyl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-[3-(3,5-dimethylphenyl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-[3-(3,5-dimethylphenyl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5767197
• LogD (pH = 7.4): 0.57671994
• Log P: 0.57671994
• Molar Refractivity: 98.9281 cm^3
• Polarizability: 39.282185 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -3.26
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3