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

• ChemBase ID: 677169
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(c(CN2CC3(CN(CCC3)CCOC)CC2)ccc1)c1cnccc1
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C21H30N4O/c1-26-14-13-23-10-4-7-21(17-23)8-12-24(18-21)16-20-6-3-11-25(20)19-5-2-9-22-15-19/h2-3,5-6,9,11,15H,4,7-8,10,12-14,16-18H2,1H3
• InChIKey: BEFRFOQKFJEZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2256908
• LogD (pH = 7.4): -0.4064368
• Log P: 2.0792966
• Molar Refractivity: 115.8988 cm^3
• Polarizability: 41.823833 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -0.89
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5