(3aS,6aS)-2-ethyl-5-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 854469
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)Cc1n2c(nc1)cccc2)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)Cc1cnc2n1cccc2)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-2-20-10-18(17(25)26)11-21(9-13(18)16(20)24)15(23)7-12-8-19-14-5-3-4-6-22(12)14/h3-6,8,13H,2,7,9-11H2,1H3,(H,25,26)/t13-,18+/m0/s1
• InChIKey: NPHVHYQTJGGEAQ-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-ethyl-5-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-ethyl-5-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-ethyl-5-(imidazo[1,2-a]pyridin-3-ylacetyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.929243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4132917
• LogD (pH = 7.4): -3.4625561
• Log P: -2.3582323
• Molar Refractivity: 92.8285 cm^3
• Polarizability: 35.104424 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.2
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 4