5-{[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-2-methyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 708920
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1[nH]c(c(c1)C#N)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(c([nH]1)C)C#N
• InChI: InChI=1S/C16H24N4O3S/c1-12-13(8-17)7-14(18-12)9-20-4-3-19(5-6-23-2)15-10-24(21,22)11-16(15)20/h7,15-16,18H,3-6,9-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HBXIUQIRZWLYAF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-2-methyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-{[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-2-methyl-1H-pyrrole-3-carbonitrile
• Synonyms: 5-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-methyl-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0241221
• LogD (pH = 7.4): -0.46458736
• Log P: -0.44977966
• Molar Refractivity: 92.1441 cm^3
• Polarizability: 36.54192 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.48
• LOG S: -0.62
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 5