8-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 646181
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: n1c(N2CCC3(CC(=O)NC3)CC2)ccc2c1[nH]cc2
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H18N4O/c20-13-9-15(10-17-13)4-7-19(8-5-15)12-2-1-11-3-6-16-14(11)18-12/h1-3,6H,4-5,7-10H2,(H,16,18)(H,17,20)
• InChIKey: XXBYGQANKVWYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{1H-pyrrolo[2,3-b]pyridin-6-yl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59206796
• LogD (pH = 7.4): 1.1259724
• Log P: 1.1405975
• Molar Refractivity: 77.3467 cm^3
• Polarizability: 29.591328 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: -0.32
• LOG S: -2.21
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1