N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 772763
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: n1(nccc1CCNC1CC2(OCC1)CCOCC2)C
• Canonical SMILES: Cn1nccc1CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H25N3O2/c1-18-14(3-8-17-18)2-7-16-13-4-9-20-15(12-13)5-10-19-11-6-15/h3,8,13,16H,2,4-7,9-12H2,1H3
• InChIKey: LZBVSZYPVKQYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4366899
• LogD (pH = 7.4): -2.7813337
• Log P: -0.21444353
• Molar Refractivity: 89.7929 cm^3
• Polarizability: 30.53306 Å^3
• Polar Surface Area: 48.31 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: 0.06
• LOG S: -1.33
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 4