7-[(2,3-difluorophenyl)methyl]-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 615976
• Molecular Formular: C25H27F2N3
• Molecular Mass: 407.4987864
• Monoisotopic Mass: 407.21730432
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(Cc3c4ncccc4ccc3)CC2)CCC1
• Canonical SMILES: Fc1cccc(c1F)CN1CCCC2(C1)CCN(C2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H27F2N3/c26-22-9-2-6-20(23(22)27)15-29-13-4-10-25(17-29)11-14-30(18-25)16-21-7-1-5-19-8-3-12-28-24(19)21/h1-3,5-9,12H,4,10-11,13-18H2
• InChIKey: LMLRYOMACOJJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-(quinolin-8-ylmethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 8-{[7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.379811
• LogD (pH = 7.4): 2.2626376
• Log P: 4.6299567
• Molar Refractivity: 116.349 cm^3
• Polarizability: 45.842995 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.92
• LOG S: -3.65
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4