3-{[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 679257
• Molecular Formular: C14H23N5O4S
• Molecular Mass: 357.42852
• Monoisotopic Mass: 357.14707524
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(C(=O)N(C)C)on1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O4S/c1-4-18-5-6-19(11-9-24(21,22)8-10(11)18)7-12-15-13(23-16-12)14(20)17(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: KAMAYVVWHASTDT-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.647414
• LogD (pH = 7.4): -1.1615359
• Log P: -1.1499648
• Molar Refractivity: 88.8174 cm^3
• Polarizability: 34.463104 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: -1.07
• LOG S: -2.2
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4