3-(1H-1,2,3-benzotriazole-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 556990
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1cc3nn[nH]c3cc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H22N6O2/c1-22-8-2-7-18-16(25)17(22)5-9-23(10-6-17)15(24)12-3-4-13-14(11-12)20-21-19-13/h3-4,11H,2,5-10H2,1H3,(H,18,25)(H,19,20,21)
• InChIKey: WFFOMOYKEAVHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazole-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazole-5-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.328248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5573187
• LogD (pH = 7.4): -0.908324
• Log P: -0.7456507
• Molar Refractivity: 94.1207 cm^3
• Polarizability: 36.307613 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -2.55
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 1