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

• ChemBase ID: 440096
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc4c(n3)cccc4)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H21N5O3S/c1-2-19-7-8-20(15-11-25(23,24)10-14(15)19)16(22)9-21-17-12-5-3-4-6-13(12)18-21/h3-6,14-15H,2,7-11H2,1H3/t14-,15+/m1/s1
• InChIKey: MOWGHALDZNDRAY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[2-(1,2,3-benzotriazol-2-yl)acetyl]-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-ethyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5663347
• LogD (pH = 7.4): -0.4135468
• Log P: -0.41120553
• Molar Refractivity: 103.0373 cm^3
• Polarizability: 37.656487 Å^3
• Polar Surface Area: 88.4 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: 1.27
• LOG S: -2.93
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 3