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

• ChemBase ID: 589915
• Molecular Formular: C19H27N5O2S
• Molecular Mass: 389.51498
• Monoisotopic Mass: 389.18854613
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3n(cnn3)C(C)C)CCN2Cc2ccccc2)C1
• Canonical SMILES: CC(n1cnnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C19H27N5O2S/c1-15(2)24-14-20-21-19(24)11-23-9-8-22(10-16-6-4-3-5-7-16)17-12-27(25,26)13-18(17)23/h3-7,14-15,17-18H,8-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: MLHMRASRYPFZOP-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.28213102
• LogD (pH = 7.4): 0.24415632
• Log P: 0.25743005
• Molar Refractivity: 106.7677 cm^3
• Polarizability: 41.805874 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.09
• LOG S: -1.96
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5