3-[(4aR,7aS)-6,6-dioxo-4-[3-(1H-pyrrol-1-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase ID: 728393
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3cccc3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1cccc1
• InChI: InChI=1S/C16H23N3O5S/c20-15(3-7-17-5-1-2-6-17)19-10-9-18(8-4-16(21)22)13-11-25(23,24)12-14(13)19/h1-2,5-6,13-14H,3-4,7-12H2,(H,21,22)/t13-,14+/m1/s1
• InChIKey: YTWKYBWIYXIAAD-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9453502
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2119355
• LogD (pH = 7.4): -4.372018
• Log P: -2.9688096
• Molar Refractivity: 89.8894 cm^3
• Polarizability: 36.214733 Å^3
• Polar Surface Area: 99.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.07
• LOG S: -3.14
• Polar Surface Area: 99.92 Å^2
• Rotatable Bonds: 6