3-{[(4aS,7aR)-4-(3-methylbutanoyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}benzonitrile

• ChemBase ID: 847405
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14(2)8-19(23)22-7-6-21(17-12-26(24,25)13-18(17)22)11-16-5-3-4-15(9-16)10-20/h3-5,9,14,17-18H,6-8,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: JIWNCBJTKJEGFT-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0122185
• LogD (pH = 7.4): 1.056177
• Log P: 1.0567672
• Molar Refractivity: 99.3623 cm^3
• Polarizability: 39.719334 Å^3
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.43
• LOG S: -3.42
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 4