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

• ChemBase ID: 412240
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1ncc[nH]1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]ccn1
• InChI: InChI=1S/C13H20N4O4S/c18-13(19)1-4-16-5-6-17(7-12-14-2-3-15-12)11-9-22(20,21)8-10(11)16/h2-3,10-11H,1,4-9H2,(H,14,15)(H,18,19)/t10-,11+/m1/s1
• InChIKey: VBPXXFGFABPEAA-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.82969
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8959906
• LogD (pH = 7.4): -4.2685704
• Log P: -3.6954312
• Molar Refractivity: 78.6588 cm^3
• Polarizability: 31.952908 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.34
• LOG S: -2.52
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 5