(4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(4-methoxyphenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 791490
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3ccc(cc3)OC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C20H28N2O4S/c1-26-17-7-4-15(5-8-17)6-9-20(23)22-11-10-21(12-16-2-3-16)18-13-27(24,25)14-19(18)22/h4-5,7-8,16,18-19H,2-3,6,9-14H2,1H3/t18-,19+/m1/s1
• InChIKey: DUQRGHUWUMTAKI-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.54550964
• LogD (pH = 7.4): 0.9376848
• Log P: 0.9458888
• Molar Refractivity: 102.9797 cm^3
• Polarizability: 41.526672 Å^3
• Polar Surface Area: 66.92 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: 2.01
• LOG S: -3.78
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6