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

• ChemBase ID: 428225
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: C12(N(CCCN(C1)Cc1c(Cn3nccc3)cccc1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H33N5/c1-24-15-9-22(10-16-24)19-26(13-6-12-25(22)2)17-20-7-3-4-8-21(20)18-27-14-5-11-23-27/h3-5,7-8,11,14H,6,9-10,12-13,15-19H2,1-2H3
• InChIKey: FTYFTJPHIDJPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.0804005
• LogD (pH = 7.4): -1.1529853
• Log P: 1.9246299
• Molar Refractivity: 124.3729 cm^3
• Polarizability: 43.74085 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.35
• LOG S: -2.88
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4