4-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 445057
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C21H30N6O/c1-17-19(22-23-27(17)15-18-7-5-4-6-8-18)20(28)26-14-13-25(3)21(16-26)9-11-24(2)12-10-21/h4-8H,9-16H2,1-3H3
• InChIKey: BYSRYWUQFWEKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-(1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2482376
• LogD (pH = 7.4): -0.15265343
• Log P: 1.4258016
• Molar Refractivity: 122.9713 cm^3
• Polarizability: 42.230927 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.93
• LOG S: -2.78
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 3