11-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 692663
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C22H33N5/c1-18-14-19(2)20(21(15-18)27-13-4-8-24-27)16-26-12-5-11-25(3)22(17-26)6-9-23-10-7-22/h4,8,13-15,23H,5-7,9-12,16-17H2,1-3H3
• InChIKey: YXMWYQQELVTJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-7-methyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.227422
• LogD (pH = 7.4): -0.8823169
• Log P: 2.50191
• Molar Refractivity: 114.0063 cm^3
• Polarizability: 44.362755 Å^3
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -3.48
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 3