N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 532581
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1c(cc([nH]1)CN(C1CC2(OCC1)CCOCC2)C)c1ccccc1
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-23(18-7-10-25-20(14-18)8-11-24-12-9-20)15-17-13-19(22-21-17)16-5-3-2-4-6-16/h2-6,13,18H,7-12,14-15H2,1H3,(H,21,22)
• InChIKey: LAFJTAWDMAQAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl(methyl)[(3-phenyl-1H-pyrazol-5-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0470698
• LogD (pH = 7.4): 0.6400238
• Log P: 2.0180442
• Molar Refractivity: 99.7704 cm^3
• Polarizability: 39.809082 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.58
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4