(4aS,7aR)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 610315
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc(nc3)C)c3ccccc3)CCN[C@@H]2C1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCN[C@H]2[C@@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C18H20N4O3S/c1-12-20-9-14(17(21-12)13-5-3-2-4-6-13)18(23)22-8-7-19-15-10-26(24,25)11-16(15)22/h2-6,9,15-16,19H,7-8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: LMQYBDPLAVJHTJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6243206
• LogD (pH = 7.4): 0.07772189
• Log P: 0.10069714
• Molar Refractivity: 96.6803 cm^3
• Polarizability: 39.38984 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.91
• LOG S: -2.45
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2