9-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 653216
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(c2c(OC)cccc2)ncc(CN2CCC3(CCC2)CCNCC3)cn1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C22H30N4O/c1-27-20-6-3-2-5-19(20)21-24-15-18(16-25-21)17-26-13-4-7-22(10-14-26)8-11-23-12-9-22/h2-3,5-6,15-16,23H,4,7-14,17H2,1H3
• InChIKey: RYBOEFOZRQUSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.23
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.77

JChem

• Molar Refractivity: 120.1362 cm^3
• Polarizability: 43.21557 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4944334
• LogD (pH = 7.4): -1.1696955
• Log P: 2.8492234