4-[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile

• ChemBase ID: 557356
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(C#N)cc3)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H21N3O4S/c1-24-9-8-19-6-7-20(16-12-25(22,23)11-15(16)19)17(21)14-4-2-13(10-18)3-5-14/h2-5,15-16H,6-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: ZTIBGYFSAOSGSX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.36582008
• LogD (pH = 7.4): -0.29363304
• Log P: -0.29263055
• Molar Refractivity: 92.6872 cm^3
• Polarizability: 36.56088 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.9
• LOG S: -2.66
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 4