2-[(4aR,7aS)-4-(1H-indole-6-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase ID: 676489
• Molecular Formular: C17H19N3O5S
• Molecular Mass: 377.41486
• Monoisotopic Mass: 377.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4[nH]ccc4cc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C17H19N3O5S/c21-16(22)8-19-5-6-20(15-10-26(24,25)9-14(15)19)17(23)12-2-1-11-3-4-18-13(11)7-12/h1-4,7,14-15,18H,5-6,8-10H2,(H,21,22)/t14-,15+/m1/s1
• InChIKey: KMAUAGUVKPONGK-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,7aS)-4-(1H-indole-6-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(4aR,7aS)-4-(1H-indole-6-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• Synonyms: [(4aR*,7aS*)-4-(1H-indol-6-ylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.6854253
• LogD (pH = 7.4): -3.874915
• Log P: -2.3589056
• Molar Refractivity: 93.0932 cm^3
• Polarizability: 37.906048 Å^3
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 0.91257584
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.18
• LOG S: -5.18
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6