4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 671315
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(ncc(s1)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C21H28N4O2S/c1-24-11-12-25(15-21(24)8-7-19(26)22-10-9-21)14-16-13-23-20(28-16)17-5-3-4-6-18(17)27-2/h3-6,13H,7-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: WWAAVUKTPVIFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2181678
• LogD (pH = 7.4): 0.5214046
• Log P: 1.7124547
• Molar Refractivity: 121.9222 cm^3
• Polarizability: 43.961884 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -2.96
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4