4-(1H-1,2,3-benzotriazole-5-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 848101
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-22-8-7-18(6-5-16(22)25)12-24(10-9-23(18)2)17(26)13-3-4-14-15(11-13)20-21-19-14/h3-4,11H,5-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: HPOMHZDCZSYHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.30512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1192753
• LogD (pH = 7.4): -0.50886863
• Log P: -0.38645467
• Molar Refractivity: 98.5908 cm^3
• Polarizability: 38.14586 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -3.34
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 1