(4aS,7aR)-1-(3-ethyl-1H-indole-2-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 433496
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C18H23N3O3S/c1-3-12-13-6-4-5-7-14(13)19-17(12)18(22)21-9-8-20(2)15-10-25(23,24)11-16(15)21/h4-7,15-16,19H,3,8-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: OMUAPDXXIVEUHD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(3-ethyl-1H-indole-2-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(3-ethyl-1H-indole-2-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aS*,7aR*)-1-[(3-ethyl-1H-indol-2-yl)carbonyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.392649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7869384
• LogD (pH = 7.4): 0.8737742
• Log P: 0.8750019
• Molar Refractivity: 96.5283 cm^3
• Polarizability: 39.108437 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.36
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2