3-[(4aR,7aS)-4-[2-(azepan-1-yl)-2-oxoethyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase ID: 470800
• Molecular Formular: C17H29N3O5S
• Molecular Mass: 387.49426
• Monoisotopic Mass: 387.18279204
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2CC(=O)N1CCCCCC1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H29N3O5S/c21-16(19-6-3-1-2-4-7-19)11-20-10-9-18(8-5-17(22)23)14-12-26(24,25)13-15(14)20/h14-15H,1-13H2,(H,22,23)/t14-,15+/m1/s1
• InChIKey: AHNIFPUAVJMRNJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9531884
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.5252526
• LogD (pH = 7.4): -4.3753114
• Log P: -3.4678292
• Molar Refractivity: 96.2076 cm^3
• Polarizability: 38.90078 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.33
• LOG S: -3.62
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 5