(4aS,7aR)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 829909
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC(C)C)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(C)C
• InChI: InChI=1S/C20H30N2O3S/c1-16(2)13-22-12-11-21(19-14-26(23,24)15-20(19)22)10-4-5-17-6-8-18(25-3)9-7-17/h4-9,16,19-20H,10-15H2,1-3H3/b5-4+/t19-,20+/m0/s1
• InChIKey: OCHUHMWTRKILHJ-IKLBINMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-isobutyl-4-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7516913
• LogD (pH = 7.4): 2.099325
• Log P: 2.2382007
• Molar Refractivity: 106.119 cm^3
• Polarizability: 42.385094 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -2.98
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6