(4aR,7aS)-1-cyclobutanecarbonyl-4-{[4-(propan-2-yl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 832311
• Molecular Formular: C21H30N2O3S
• Molecular Mass: 390.5395
• Monoisotopic Mass: 390.19771383
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(C)C)C1CCC1
• InChI: InChI=1S/C21H30N2O3S/c1-15(2)17-8-6-16(7-9-17)12-22-10-11-23(21(24)18-4-3-5-18)20-14-27(25,26)13-19(20)22/h6-9,15,18-20H,3-5,10-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: ASUJTAPVYAPQTL-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-cyclobutanecarbonyl-4-{[4-(propan-2-yl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(4-isopropylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(4-isopropylbenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1140327
• LogD (pH = 7.4): 2.2361202
• Log P: 2.2379215
• Molar Refractivity: 106.0552 cm^3
• Polarizability: 42.594845 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -4.48
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4