2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 625755
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C20H33N5O/c1-5-17-13-21-16(2)22-19(17)25-10-6-8-20(15-25)9-7-18(26)24(14-20)12-11-23(3)4/h13H,5-12,14-15H2,1-4H3
• InChIKey: IGTGDOLLZHYVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-8-(5-ethyl-2-methyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -3.38

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1239387
• LogD (pH = 7.4): 1.2987047
• Log P: 2.4183295
• Molar Refractivity: 106.7582 cm^3
• Polarizability: 40.26249 Å^3
• Polar Surface Area: 52.57 Å^2