3-[(4aR,7aS)-4-[(5-cyano-1H-pyrrol-3-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase ID: 567636
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cc([nH]c1)C#N
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C15H20N4O4S/c16-6-12-5-11(7-17-12)8-19-4-3-18(2-1-15(20)21)13-9-24(22,23)10-14(13)19/h5,7,13-14,17H,1-4,8-10H2,(H,20,21)/t13-,14+/m1/s1
• InChIKey: WCINDIFKQGBLMD-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aR,7aS)-4-[(5-cyano-1H-pyrrol-3-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(4aR,7aS)-4-[(5-cyano-1H-pyrrol-3-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• Synonyms: 3-[(4aR*,7aS*)-4-[(5-cyano-1H-pyrrol-3-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0241058
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4734988
• LogD (pH = 7.4): -4.113848
• Log P: -3.4529042
• Molar Refractivity: 86.7349 cm^3
• Polarizability: 34.658997 Å^3
• Polar Surface Area: 117.5 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: -0.93
• LOG S: -3.31
• Polar Surface Area: 117.5 Å^2
• Rotatable Bonds: 5