(3aR,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 848776
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2c3n(nc2)cccc3)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cnn2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H18N4O4/c1-2-6-20-10-18(17(25)26)11-21(9-13(18)16(20)24)15(23)12-8-19-22-7-4-3-5-14(12)22/h2-5,7-8,13H,1,6,9-11H2,(H,25,26)/t13-,18+/m0/s1
• InChIKey: TWMYRFRMXVGFQP-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-allyl-1-oxo-5-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.76861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6038285
• LogD (pH = 7.4): -3.147239
• Log P: 0.12975639
• Molar Refractivity: 103.3552 cm^3
• Polarizability: 35.29149 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: 0.13
• LOG S: -3.21
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 4