(4aS,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 681043
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H28N2O4S/c1-15(2)5-6-21-7-8-22(18-14-27(23,24)13-17(18)21)12-16-3-4-19-20(11-16)26-10-9-25-19/h3-5,11,17-18H,6-10,12-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: LIYSHMFFLOKMCH-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6963596
• LogD (pH = 7.4): 1.393397
• Log P: 1.4160317
• Molar Refractivity: 105.6686 cm^3
• Polarizability: 42.264996 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.93
• LOG S: -2.7
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4