2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 387225
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H23N5O2/c1-2-8-22-9-3-6-18(17(22)25)7-10-23(12-18)16(24)13-4-5-14-15(11-13)20-21-19-14/h4-5,11H,2-3,6-10,12H2,1H3,(H,19,20,21)
• InChIKey: UQHOCNTWMOLHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1H-1,2,3-benzotriazole-5-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4296808
• LogD (pH = 7.4): 1.3691975
• Log P: 1.430514
• Molar Refractivity: 94.8154 cm^3
• Polarizability: 36.617344 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.65
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3