2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 382240
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1(c(CN2CC3(CC2)CNCCC3)ccc1)c1cnccc1
• Canonical SMILES: C1CCC2(CN1)CCN(C2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C18H24N4/c1-4-16(12-19-8-1)22-10-2-5-17(22)13-21-11-7-18(15-21)6-3-9-20-14-18/h1-2,4-5,8,10,12,20H,3,6-7,9,11,13-15H2
• InChIKey: WGJPZKUSUVMTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6729858
• LogD (pH = 7.4): -1.4378079
• Log P: 1.7432243
• Molar Refractivity: 99.5606 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: 1.65
• LOG S: -1.76
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3