N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 865172
• Molecular Formular: C19H34N4
• Molecular Mass: 318.50006
• Monoisotopic Mass: 318.27834711
• SMILES: c1(c(n(nc1C)CCC)C)CNC1CCC2(CC1)CCNCC2
• Canonical SMILES: CCCn1nc(c(c1C)CNC1CCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C19H34N4/c1-4-13-23-16(3)18(15(2)22-23)14-21-17-5-7-19(8-6-17)9-11-20-12-10-19/h17,20-21H,4-14H2,1-3H3
• InChIKey: VFVQBMPCFWXPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.003194
• LogD (pH = 7.4): -2.52385
• Log P: 2.416109
• Molar Refractivity: 108.4913 cm^3
• Polarizability: 37.969444 Å^3
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -3.19
• Polar Surface Area: 41.88 Å^2
• Rotatable Bonds: 5