(4aS,7aR)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 395126
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)COC)CCN2CC(C)C)C1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C17H28N4O3S/c1-13(2)8-20-4-5-21(16-12-25(22,23)11-15(16)20)9-14-6-18-17(10-24-3)19-7-14/h6-7,13,15-16H,4-5,8-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HCNLOZHVPWDDNP-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyl-4-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.0245955
• LogD (pH = 7.4): 0.072850905
• Log P: 0.14204386
• Molar Refractivity: 97.0793 cm^3
• Polarizability: 38.956646 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.67
• LOG S: -0.31
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6