2-ethyl-8-{1H-pyrrolo[2,3-b]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 559615
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1([nH]c2c(c1)cccn2)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2cc3c([nH]2)nccc3)CCC1=O
• InChI: InChI=1S/C19H24N4O2/c1-2-22-12-19(8-6-16(22)24)7-4-10-23(13-19)18(25)15-11-14-5-3-9-20-17(14)21-15/h3,5,9,11H,2,4,6-8,10,12-13H2,1H3,(H,20,21)
• InChIKey: LSRCFWHXIFBSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-{1H-pyrrolo[2,3-b]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-{1H-pyrrolo[2,3-b]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-2-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.789619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83141
• LogD (pH = 7.4): 0.8369617
• Log P: 0.8370497
• Molar Refractivity: 95.4462 cm^3
• Polarizability: 36.825912 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.53
• LOG S: -2.13
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2