(4aR,7aS)-4-[(3-hydroxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 745552
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N3O4S/c1-17(2)16(21)19-7-6-18(9-12-4-3-5-13(20)8-12)14-10-24(22,23)11-15(14)19/h3-5,8,14-15,20H,6-7,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: DDRCSTPRCVWACS-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-4-[(3-hydroxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-[(3-hydroxyphenyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-(3-hydroxybenzyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.416081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45771644
• LogD (pH = 7.4): -0.42583197
• Log P: -0.42121127
• Molar Refractivity: 90.3152 cm^3
• Polarizability: 35.985104 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -2.77
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2