(4aR,7aS)-4-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 741741
• Molecular Formular: C16H21F2N3O3S
• Molecular Mass: 373.4180464
• Monoisotopic Mass: 373.12716899
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CN2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)N(C)C)cc(c1)F
• InChI: InChI=1S/C16H21F2N3O3S/c1-19(2)16(22)21-4-3-20(14-9-25(23,24)10-15(14)21)8-11-5-12(17)7-13(18)6-11/h5-7,14-15H,3-4,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: XMFVUEOYWVNPPC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-4-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-(3,5-difluorobenzyl)-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1592954
• LogD (pH = 7.4): 0.16765034
• Log P: 0.16775791
• Molar Refractivity: 88.7671 cm^3
• Polarizability: 34.837784 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.94
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2