N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 571191
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: n1(nccc1)c1c(CNC2CCC3(CC2)CCNCC3)cccc1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C20H28N4/c1-2-5-19(24-15-3-12-23-24)17(4-1)16-22-18-6-8-20(9-7-18)10-13-21-14-11-20/h1-5,12,15,18,21-22H,6-11,13-14,16H2
• InChIKey: CDZSQZJVXYCVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-{[2-(pyrazol-1-yl)phenyl]methyl}-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-[2-(1H-pyrazol-1-yl)benzyl]-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5919516
• LogD (pH = 7.4): -2.511307
• Log P: 2.8638058
• Molar Refractivity: 98.9358 cm^3
• Polarizability: 39.31067 Å^3
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -3.21
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 4