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

• ChemBase ID: 514222
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1n(c2ncccc2)ccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cccn1c1ccccn1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-2-22-13-19(18(25)26)12-21(11-15(19)17(22)24)10-14-6-5-9-23(14)16-7-3-4-8-20-16/h3-9,15H,2,10-13H2,1H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: CBDBXDIFYOJYQC-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9887707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6076502
• LogD (pH = 7.4): -1.6086737
• Log P: -1.6044647
• Molar Refractivity: 106.4786 cm^3
• Polarizability: 36.96275 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.13
• LOG S: -2.75
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5