3,7-dimethyl-11-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 642603
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C20H28N6O/c1-23-12-8-20(9-13-23)14-25(11-5-10-24(20)2)19(27)17-6-3-4-7-18(17)26-16-21-15-22-26/h3-4,6-7,15-16H,5,8-14H2,1-2H3
• InChIKey: ZKSANXJZXOTNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3,7-dimethyl-11-[2-(1,2,4-triazol-1-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3,7-dimethyl-11-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.1108637
• LogD (pH = 7.4): -1.4576447
• Log P: 0.52819127
• Molar Refractivity: 108.7218 cm^3
• Polarizability: 41.21158 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -2.55
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 2