(4aS,7aR)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 459769
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc2n(ccc2cc1)CC)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C20H29N3O2S/c1-3-8-22-10-11-23(20-15-26(24,25)14-19(20)22)13-16-5-6-17-7-9-21(4-2)18(17)12-16/h5-7,9,12,19-20H,3-4,8,10-11,13-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: SCRRCWKIYMXKQY-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-[(1-ethylindol-6-yl)methyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89662623
• LogD (pH = 7.4): 2.0248737
• Log P: 2.1002295
• Molar Refractivity: 105.5974 cm^3
• Polarizability: 43.32441 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -2.86
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5