(4aS,7aR)-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 858821
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC(=O)N1c2c(OCC1)cccc2)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C18H25N3O4S/c1-2-19-7-8-20(16-13-26(23,24)12-15(16)19)11-18(22)21-9-10-25-17-6-4-3-5-14(17)21/h3-6,15-16H,2,7-13H2,1H3/t15-,16+/m1/s1
• InChIKey: IPURDGIWTQOAKU-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetyl}-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.477076
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8432641
• LogD (pH = 7.4): -0.38920072
• Log P: -0.378857
• Molar Refractivity: 97.701 cm^3
• Polarizability: 39.373943 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.45
• LOG S: -3.21
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3