2-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 623537
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1(c(CN2CC3(CC2)CCNCC3)ccc1)c1ncccc1
• Canonical SMILES: N1CCC2(CC1)CCN(C2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C18H24N4/c1-2-9-20-17(5-1)22-12-3-4-16(22)14-21-13-8-18(15-21)6-10-19-11-7-18/h1-5,9,12,19H,6-8,10-11,13-15H2
• InChIKey: PANQJGHUTXVYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.352944
• LogD (pH = 7.4): -2.4042606
• Log P: 2.1817744
• Molar Refractivity: 100.0281 cm^3
• Polarizability: 34.930344 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -1.65
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3