11-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 389706
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCN(C2(C1)CCN(CC2)C)C)n1cccn1
• InChI: InChI=1S/C22H33N5O/c1-24-14-8-22(9-15-24)18-26(12-5-11-25(22)2)17-19-16-20(28-3)6-7-21(19)27-13-4-10-23-27/h4,6-7,10,13,16H,5,8-9,11-12,14-15,17-18H2,1-3H3
• InChIKey: KDNQHQWQMWGUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 11-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 11-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.169023
• LogD (pH = 7.4): -1.2611791
• Log P: 1.700444
• Molar Refractivity: 115.6818 cm^3
• Polarizability: 45.16425 Å^3
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -3.06
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 4