(4aR,7aS)-1-acetyl-4-(1H-indole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 665859
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c([nH]cc4)cc3)CCN([C@@H]2C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H19N3O4S/c1-11(21)19-6-7-20(16-10-25(23,24)9-15(16)19)17(22)13-2-3-14-12(8-13)4-5-18-14/h2-5,8,15-16,18H,6-7,9-10H2,1H3/t15-,16+/m1/s1
• InChIKey: RWLXHSIWLIAUEF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-acetyl-4-(1H-indole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-acetyl-4-(1H-indole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-acetyl-4-(1H-indol-5-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.913173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7760951
• LogD (pH = 7.4): -0.7760949
• Log P: -0.7760949
• Molar Refractivity: 91.2798 cm^3
• Polarizability: 37.049255 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.99
• LOG S: -2.3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1