8-(2-aminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 721516
• Molecular Formular: C19H21F2N5O
• Molecular Mass: 373.3997464
• Monoisotopic Mass: 373.17141676
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3cc(cc(c3)F)F)CC2)ccnc1N
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)c1ccnc(n1)N
• InChI: InChI=1S/C19H21F2N5O/c20-14-7-13(8-15(21)9-14)11-26-12-19(10-17(26)27)2-5-25(6-3-19)16-1-4-23-18(22)24-16/h1,4,7-9H,2-3,5-6,10-12H2,(H2,22,23,24)
• InChIKey: ZYCKGXKBDKZSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-aminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(2-aminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(2-amino-4-pyrimidinyl)-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73499495
• LogD (pH = 7.4): 1.803049
• Log P: 2.0519485
• Molar Refractivity: 99.7173 cm^3
• Polarizability: 36.151115 Å^3
• Polar Surface Area: 75.35 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: 1.86
• LOG S: -3.51
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3