2-(2-methoxyethyl)-8-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 766536
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: n12c(nc(cc1=O)CN1CC3(CN(C(=O)CC3)CCOC)CCC1)cccc2
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2cc(=O)n3c(n2)cccc3)CCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-28-12-11-24-16-21(8-6-19(24)26)7-4-9-23(15-21)14-17-13-20(27)25-10-3-2-5-18(25)22-17/h2-3,5,10,13H,4,6-9,11-12,14-16H2,1H3
• InChIKey: LKYYTHRDJZNTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-8-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-8-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-8-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8431768
• LogD (pH = 7.4): -0.12189377
• Log P: 0.39545086
• Molar Refractivity: 110.0703 cm^3
• Polarizability: 41.142776 Å^3
• Polar Surface Area: 65.45 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: 1.21
• LOG S: -3.04
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5