2-chloro-3-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 340854
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: n12c(nc(c(c1=O)CN1CC3(CC1)CCNCC3)Cl)c(ccc2)C
• Canonical SMILES: Clc1nc2c(C)cccn2c(=O)c1CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C18H23ClN4O/c1-13-3-2-9-23-16(13)21-15(19)14(17(23)24)11-22-10-6-18(12-22)4-7-20-8-5-18/h2-3,9,20H,4-8,10-12H2,1H3
• InChIKey: HYYXRWOCDXBMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-chloro-3-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-9-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-chloro-3-(2,8-diazaspiro[4.5]dec-2-ylmethyl)-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7955203
• LogD (pH = 7.4): -2.6044817
• Log P: 1.4352808
• Molar Refractivity: 107.6359 cm^3
• Polarizability: 37.07816 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.74
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 2