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

• ChemBase ID: 762992
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc4c(cc3)cccc4)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N3O4S/c22-18(23)10-21-8-7-20(16-11-26(24,25)12-17(16)21)9-14-6-5-13-3-1-2-4-15(13)19-14/h1-6,16-17H,7-12H2,(H,22,23)/t16-,17+/m0/s1
• InChIKey: RRMGHGGEFGNDOY-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.89438796
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2488854
• LogD (pH = 7.4): -2.959993
• Log P: -2.2288587
• Molar Refractivity: 95.0767 cm^3
• Polarizability: 39.797592 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.41
• LOG S: -4.36
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4