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

• ChemBase ID: 325171
• Molecular Formular: C16H27N3O5S
• Molecular Mass: 373.46768
• Monoisotopic Mass: 373.16714198
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCC3CCCCC3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C16H27N3O5S/c20-15(21)9-18-6-7-19(14-11-25(23,24)10-13(14)18)16(22)17-8-12-4-2-1-3-5-12/h12-14H,1-11H2,(H,17,22)(H,20,21)/t13-,14+/m1/s1
• InChIKey: PEDGJWBWWVCYFW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9642706
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6273293
• LogD (pH = 7.4): -3.8028798
• Log P: -2.3550153
• Molar Refractivity: 90.6546 cm^3
• Polarizability: 36.703598 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.83
• LOG S: -5.56
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4