8-(pyrimidin-2-yl)-1-(quinolin-2-ylmethyl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 509791
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: c1(N2CCC3(N(Cc4nc5c(cc4)cccc5)CCC3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCC2(CC1)CCCN2Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H25N5/c1-2-6-20-18(5-1)7-8-19(25-20)17-27-14-3-9-22(27)10-15-26(16-11-22)21-23-12-4-13-24-21/h1-2,4-8,12-13H,3,9-11,14-17H2
• InChIKey: QTTVZGGTZBQIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(pyrimidin-2-yl)-1-(quinolin-2-ylmethyl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-(pyrimidin-2-yl)-1-(quinolin-2-ylmethyl)-1,8-diazaspiro[4.5]decane
• Synonyms: 2-{[8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21349359
• LogD (pH = 7.4): 1.9497708
• Log P: 3.1565373
• Molar Refractivity: 107.9903 cm^3
• Polarizability: 42.57531 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -3.73
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3