4-{[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 650597
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: n1(c(CN2CC3(OCC2)CNCCOC3)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1cccc1CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C19H24FN3O2/c20-17-5-1-2-6-18(17)23-8-3-4-16(23)12-22-9-11-25-19(14-22)13-21-7-10-24-15-19/h1-6,8,21H,7,9-15H2
• InChIKey: JKCGHWMOSULRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-{[1-(2-fluorophenyl)pyrrol-2-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-{[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.196436
• LogD (pH = 7.4): 0.38996992
• Log P: 2.1209958
• Molar Refractivity: 104.8802 cm^3
• Polarizability: 37.51611 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -2.99
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3