(4aR,7aS)-4-(2,6-dimethylpyrimidine-4-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase ID: 752015
• Molecular Formular: C16H23N5O4S
• Molecular Mass: 381.44992
• Monoisotopic Mass: 381.14707524
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N5O4S/c1-10-7-12(18-11(2)17-10)15(22)20-5-6-21(16(23)19(3)4)14-9-26(24,25)8-13(14)20/h7,13-14H,5-6,8-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: CMMFPWDRCFATTC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4339164
• LogD (pH = 7.4): -1.4338161
• Log P: -1.4338148
• Molar Refractivity: 94.1716 cm^3
• Polarizability: 36.70316 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.13
• LOG S: -2.33
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 1