(4aR,7aS)-N,N-dimethyl-4-[(2-methylpyrimidin-5-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 321817
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1cnc(nc1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)C)N(C)C
• InChI: InChI=1S/C15H23N5O3S/c1-11-16-6-12(7-17-11)8-19-4-5-20(15(21)18(2)3)14-10-24(22,23)9-13(14)19/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: SEYKIQIQMXCHLT-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3511378
• LogD (pH = 7.4): -1.3386824
• Log P: -1.3385212
• Molar Refractivity: 89.623 cm^3
• Polarizability: 35.38288 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.22
• LOG S: -2.04
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2