(4aS,7aR)-1-(2-chlorobenzoyl)-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 435153
• Molecular Formular: C16H19ClN2O5S
• Molecular Mass: 386.85046
• Monoisotopic Mass: 386.0703204
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(Cl)cccc3)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H19ClN2O5S/c1-24-8-15(20)18-6-7-19(14-10-25(22,23)9-13(14)18)16(21)11-4-2-3-5-12(11)17/h2-5,13-14H,6-10H2,1H3/t13-,14+/m1/s1
• InChIKey: LDGLJCJBZSKSAK-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-chlorobenzoyl)-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-chlorobenzoyl)-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2-chlorobenzoyl)-4-(methoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.766459
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.44493383
• LogD (pH = 7.4): -0.44493377
• Log P: -0.44493377
• Molar Refractivity: 91.4515 cm^3
• Polarizability: 36.411606 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.04
• LOG S: -3.36
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3