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

• ChemBase ID: 581884
• Molecular Formular: C14H23N5O5S
• Molecular Mass: 373.42792
• Monoisotopic Mass: 373.14198986
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O5S/c1-17(2)14(20)19-5-4-18(10-8-25(21,22)9-11(10)19)6-13-15-12(7-23-3)16-24-13/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
• InChIKey: YPTQNZZLCNZVBQ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC Traditional name: (4aR,7aS)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• Synonyms: (4aR*,7aS*)-4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.6520865
• LogD (pH = 7.4): -1.6508079
• Log P: -1.6507915
• Molar Refractivity: 89.3552 cm^3
• Polarizability: 35.036304 Å^3
• Polar Surface Area: 109.08 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: -0.47
• LOG S: -2.83
• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 4