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

• ChemBase ID: 718068
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: n12c(nc(cc1=O)CN1CCC3(CN(C(=O)CC3)CCCOC)CC1)cccc2
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cc(=O)n3c(n2)cccc3)CCC1=O
• InChI: InChI=1S/C22H30N4O3/c1-29-14-4-10-25-17-22(7-6-20(25)27)8-12-24(13-9-22)16-18-15-21(28)26-11-3-2-5-19(26)23-18/h2-3,5,11,15H,4,6-10,12-14,16-17H2,1H3
• InChIKey: LPEAMZZJSVZMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0469308
• LogD (pH = 7.4): -0.30129617
• Log P: 0.29950312
• Molar Refractivity: 115.0897 cm^3
• Polarizability: 42.981125 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -3.21
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6