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

• ChemBase ID: 713158
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1c(cccc1C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)cccc1C)C
• InChI: InChI=1S/C20H30N2O2S/c1-15(2)8-9-21-10-11-22(20-14-25(23,24)13-19(20)21)12-18-16(3)6-5-7-17(18)4/h5-8,19-20H,9-14H2,1-4H3/t19-,20+/m1/s1
• InChIKey: LDBDRJXRGTYWHY-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6295881
• LogD (pH = 7.4): 2.836286
• Log P: 2.9297419
• Molar Refractivity: 104.7936 cm^3
• Polarizability: 41.485394 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -3.55
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4