2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 347415
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1(c(CN2CC3(CC2)CCNCC3)ccc1)c1cnccc1
• Canonical SMILES: N1CCC2(CC1)CCN(C2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C18H24N4/c1-3-16(13-20-8-1)22-11-2-4-17(22)14-21-12-7-18(15-21)5-9-19-10-6-18/h1-4,8,11,13,19H,5-7,9-10,12,14-15H2
• InChIKey: YRDOOJFZJVTEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[(1-pyridin-3-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): -5.067197
• LogD (pH = 7.4): -3.0247622
• Log P: 1.5873169
• Molar Refractivity: 99.7146 cm^3
• Polarizability: 35.625854 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