2-(4-fluorobenzoyl)-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 370863
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: N1(C(=O)c2ccc(cc2)F)CC2(CN(Cc3cnc(nc3)COC)CCC2)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O2/c1-29-14-20-24-11-17(12-25-20)13-26-9-2-7-22(15-26)8-10-27(16-22)21(28)18-3-5-19(23)6-4-18/h3-6,11-12H,2,7-10,13-16H2,1H3
• InChIKey: BOMHVNNYOUXMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzoyl)-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(4-fluorobenzoyl)-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(4-fluorobenzoyl)-7-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.14548293
• LogD (pH = 7.4): 1.5592184
• Log P: 2.021432
• Molar Refractivity: 110.2825 cm^3
• Polarizability: 41.651947 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.41
• LOG S: -2.46
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5