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

• ChemBase ID: 636678
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c1-14-20-9-16(10-21-14)19(24)23-8-7-22(11-15-5-3-2-4-6-15)17-12-27(25,26)13-18(17)23/h2-6,9-10,17-18H,7-8,11-13H2,1H3/t17-,18+/m1/s1
• InChIKey: JOBXMKVKILXQEK-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.11225256
• LogD (pH = 7.4): 0.18934946
• Log P: 0.19042642
• Molar Refractivity: 101.8234 cm^3
• Polarizability: 39.895634 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.41
• LOG S: -2.98
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3