9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 683785
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1c(nc(cc1c1ccccc1)C)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1nc(CN2CCC3(CC2)OCCCC3O)nc(c1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16-14-18(17-6-3-2-4-7-17)23-20(22-16)15-24-11-9-21(10-12-24)19(25)8-5-13-26-21/h2-4,6-7,14,19,25H,5,8-13,15H2,1H3
• InChIKey: CUPVVOLPDYNQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0713745
• LogD (pH = 7.4): 2.0963085
• Log P: 2.153107
• Molar Refractivity: 102.0 cm^3
• Polarizability: 41.063538 Å^3
• Polar Surface Area: 58.48 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: 4.23
• LOG S: -4.38
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3