2-ethyl-9-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 646730
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n12c(nc(cc1=O)CN1CCC3(CN(C(=O)CC3)CC)CC1)c(ccc2)O
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cc(=O)n3c(n2)c(O)ccc3)CCC1=O
• InChI: InChI=1S/C20H26N4O3/c1-2-23-14-20(6-5-17(23)26)7-10-22(11-8-20)13-15-12-18(27)24-9-3-4-16(25)19(24)21-15/h3-4,9,12,25H,2,5-8,10-11,13-14H2,1H3
• InChIKey: WWNIBVOBCGOWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8171449
• LogD (pH = 7.4): -0.10673421
• Log P: 0.27743924
• Molar Refractivity: 105.8968 cm^3
• Polarizability: 39.233875 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -3.07
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 3