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

• ChemBase ID: 397371
• Molecular Formular: C14H25N3O5S
• Molecular Mass: 347.4304
• Monoisotopic Mass: 347.15149192
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCC(=O)NC(C)C)CCN2CC(=O)O
• Canonical SMILES: CC(NC(=O)CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O)C
• InChI: InChI=1S/C14H25N3O5S/c1-10(2)15-13(18)3-4-16-5-6-17(7-14(19)20)12-9-23(21,22)8-11(12)16/h10-12H,3-9H2,1-2H3,(H,15,18)(H,19,20)/t11-,12+/m0/s1
• InChIKey: SAASZBMIFPDQHM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9540334
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.404781
• LogD (pH = 7.4): -4.9341397
• Log P: -4.3934927
• Molar Refractivity: 83.7353 cm^3
• Polarizability: 34.130455 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.14
• LOG S: -4.14
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 6